Entering Gaussian System, Link 0=g16 Input=spirocyclic-azetidines-CO2Et-trans-rot2-1718.301321 2-3.gjf Output=spirocyclic-azetidines-CO2Et-trans-rot2-1718.301321 2-3.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/8821991.pbs/Gau-726884.inp" -scrdir="/rds/general/user/rzepa/ephemeral/8821991.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 726885. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jan-2024 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB ---------------------------------------------------------------------- # opt(calcfc,ts,noeigentest,cartesian,maxstep=2,recalcfc=5,tight) freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=diethylether) def2 tzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10 ---------------------------------------------------------------------- 1/5=1,7=10,8=2,10=4,11=1,18=10,26=6,38=1,71=5/1,3; 2/12=2,17=6,18=5,29=2,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2101,71=2,72=8,74=-5,75=-7,124=41,140=1/1,2,3; 4//1; 5/5=2,6=10,38=5,53=8,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,7=10,8=2,10=4,11=1,18=10,26=6,71=5/3(2); 2/29=1/2; 99/12=1/99; 2/29=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,70=2105,71=2,72=8,74=-5,75=-7,124=41,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=10,38=5,53=8,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 7/7=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,7=10,8=2,11=1,18=10,26=6,71=5/3(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/9=1,12=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.02249 0.56162 1.53081 C -0.59036 1.87925 0.85796 C -0.03177 1.70808 -0.48759 C -0.67701 0.74671 -1.39482 C -1.07368 -0.57554 -0.71733 C -1.82465 -0.35613 0.60691 H -1.49622 2.48369 0.69591 H 0.08027 2.45802 1.49004 H -0.12813 0.02675 1.8504 H -1.5922 0.80305 2.42617 H -0.0705 0.57747 -2.27953 H -1.67308 -1.1648 -1.40867 H -0.16299 -1.13663 -0.51301 H -1.94321 -1.32632 1.0871 C 1.14515 2.41941 -0.86852 H 1.33927 2.45072 -1.9354 H 1.29562 3.36456 -0.36172 N 2.25584 0.24827 -0.86772 C 2.27472 1.40529 -0.2036 O 2.87803 1.81776 0.75383 S 3.27652 -0.91823 -0.4655 Cl 2.66983 -1.4228 1.51162 O 2.949 -2.07972 -1.2392 O 4.64885 -0.51676 -0.34606 H -1.58957 1.27193 -1.72013 C -3.21368 0.17796 0.32166 O -3.49845 1.35314 0.22692 C -5.44511 -0.43528 -0.22333 H -5.84819 0.19339 0.56931 H -5.40397 0.15395 -1.13845 O -4.08935 -0.81071 0.13822 C -6.23759 -1.70698 -0.40002 H -6.25884 -2.28553 0.52308 H -7.26356 -1.45957 -0.67281 H -5.81285 -2.32548 -1.19024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. No Z-matrix variables, so optimization will use Cartesian coordinates. Trust Radius=2.00D-02 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 115 maximum allowed number of steps= 210. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 -1.022492 0.561619 1.530808 2 2 C 0 -0.590357 1.879248 0.857955 3 3 C 0 -0.031767 1.708083 -0.487588 4 4 C 0 -0.677014 0.746709 -1.394818 5 5 C 0 -1.073682 -0.575539 -0.717330 6 6 C 0 -1.824645 -0.356129 0.606910 7 7 H 0 -1.496215 2.483689 0.695910 8 8 H 0 0.080274 2.458018 1.490040 9 9 H 0 -0.128130 0.026748 1.850399 10 10 H 0 -1.592195 0.803047 2.426171 11 11 H 0 -0.070497 0.577465 -2.279525 12 12 H 0 -1.673075 -1.164797 -1.408669 13 13 H 0 -0.162993 -1.136629 -0.513007 14 14 H 0 -1.943212 -1.326317 1.087104 15 15 C 0 1.145154 2.419414 -0.868515 16 16 H 0 1.339271 2.450717 -1.935396 17 17 H 0 1.295616 3.364563 -0.361720 18 18 N 0 2.255842 0.248274 -0.867718 19 19 C 0 2.274719 1.405292 -0.203596 20 20 O 0 2.878025 1.817758 0.753827 21 21 S 0 3.276520 -0.918226 -0.465498 22 22 Cl 0 2.669830 -1.422801 1.511620 23 23 O 0 2.948999 -2.079715 -1.239204 24 24 O 0 4.648854 -0.516759 -0.346057 25 25 H 0 -1.589574 1.271927 -1.720127 26 26 C 0 -3.213677 0.177955 0.321656 27 27 O 0 -3.498451 1.353138 0.226917 28 28 C 0 -5.445114 -0.435278 -0.223332 29 29 H 0 -5.848192 0.193386 0.569307 30 30 H 0 -5.403965 0.153949 -1.138446 31 31 O 0 -4.089354 -0.810706 0.138218 32 32 C 0 -6.237586 -1.706976 -0.400022 33 33 H 0 -6.258839 -2.285526 0.523078 34 34 H 0 -7.263562 -1.459568 -0.672807 35 35 H 0 -5.812851 -2.325482 -1.190237 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022492 0.561619 1.530808 2 6 0 -0.590357 1.879248 0.857955 3 6 0 -0.031767 1.708083 -0.487588 4 6 0 -0.677014 0.746709 -1.394818 5 6 0 -1.073682 -0.575539 -0.717330 6 6 0 -1.824645 -0.356129 0.606910 7 1 0 -1.496215 2.483689 0.695910 8 1 0 0.080274 2.458018 1.490040 9 1 0 -0.128130 0.026748 1.850399 10 1 0 -1.592195 0.803047 2.426171 11 1 0 -0.070497 0.577465 -2.279525 12 1 0 -1.673075 -1.164797 -1.408669 13 1 0 -0.162993 -1.136629 -0.513007 14 1 0 -1.943212 -1.326317 1.087104 15 6 0 1.145154 2.419414 -0.868515 16 1 0 1.339271 2.450717 -1.935396 17 1 0 1.295616 3.364563 -0.361720 18 7 0 2.255842 0.248274 -0.867718 19 6 0 2.274719 1.405292 -0.203596 20 8 0 2.878025 1.817758 0.753827 21 16 0 3.276520 -0.918226 -0.465498 22 17 0 2.669830 -1.422801 1.511620 23 8 0 2.948999 -2.079715 -1.239204 24 8 0 4.648854 -0.516759 -0.346057 25 1 0 -1.589574 1.271927 -1.720127 26 6 0 -3.213677 0.177955 0.321656 27 8 0 -3.498451 1.353138 0.226917 28 6 0 -5.445114 -0.435278 -0.223332 29 1 0 -5.848192 0.193386 0.569307 30 1 0 -5.403965 0.153949 -1.138446 31 8 0 -4.089354 -0.810706 0.138218 32 6 0 -6.237586 -1.706976 -0.400022 33 1 0 -6.258839 -2.285526 0.523078 34 1 0 -7.263562 -1.459568 -0.672807 35 1 0 -5.812851 -2.325482 -1.190237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541304 0.000000 3 C 2.523854 1.466904 0.000000 4 C 2.951762 2.522923 1.470935 0.000000 5 C 2.519895 2.956536 2.520575 1.537750 0.000000 6 C 1.529476 2.565814 2.945048 2.557386 1.538082 7 H 2.148446 1.100993 2.036379 2.838897 3.396271 8 H 2.194102 1.088233 2.118010 3.438673 3.925120 9 H 1.090004 2.151826 2.881381 3.369132 2.801794 10 H 1.088358 2.149695 3.426955 3.929464 3.471448 11 H 3.927491 3.436375 2.119159 1.085916 2.185464 12 H 3.470489 3.946653 3.434490 2.155501 1.088323 13 H 2.792842 3.340313 2.847851 2.142142 1.089002 14 H 2.146835 3.486886 3.916741 3.472842 2.139096 15 C 3.729188 2.506886 1.426969 2.528880 3.730393 16 H 4.600129 3.442797 2.127768 2.694675 4.057617 17 H 4.100217 2.692705 2.126432 3.436818 4.611338 18 N 4.074136 3.706598 2.740200 3.021244 3.433222 19 C 3.819888 3.091955 2.343547 3.250457 3.924207 20 O 4.170805 3.470489 3.165443 4.289770 4.848522 21 S 4.965550 4.952790 4.224068 4.389314 4.370939 22 Cl 4.191841 4.686110 4.593244 4.935131 4.438463 23 O 5.515646 5.709510 4.878248 4.600093 4.326299 24 O 6.070394 5.885561 5.184416 5.573250 5.734869 25 H 3.375603 2.830862 2.033752 1.102019 2.164458 26 C 2.531904 3.172353 3.622253 3.115192 2.495360 27 O 2.908093 3.021922 3.557303 3.310330 3.238966 28 C 4.861111 5.485880 5.828220 5.050173 4.401491 29 H 4.934315 5.529039 6.102633 5.559230 5.004261 30 H 5.146690 5.489362 5.630227 4.770865 4.411444 31 O 3.637063 4.471784 4.816632 4.052136 3.143492 32 C 6.005983 6.806960 7.083960 6.158746 5.295917 33 H 6.044922 7.041958 7.466377 6.635476 5.598975 34 H 6.920410 7.617256 7.897289 6.983665 6.252848 35 H 6.219886 7.010655 7.084087 5.988074 5.074019 6 7 8 9 10 6 C 0.000000 7 H 2.860132 0.000000 8 H 3.511133 1.765395 0.000000 9 H 2.137995 3.039911 2.466650 0.000000 10 H 2.169662 2.414037 2.532276 1.754320 0.000000 11 H 3.504303 3.810456 4.215309 4.166879 4.950760 12 H 2.177034 4.215683 4.959993 3.798442 4.311026 13 H 2.150461 4.042977 4.122240 2.634454 3.800491 14 H 1.088995 3.856032 4.310226 2.389127 2.539784 15 C 4.324376 3.070568 2.588096 3.839088 4.578283 16 H 4.934782 3.868441 3.649485 4.728756 5.507411 17 H 4.951547 3.112690 2.393302 4.249886 4.761633 18 N 4.380663 4.638959 3.895521 3.622231 5.095573 19 C 4.534789 4.023928 2.965168 3.448617 4.715018 20 O 5.182902 4.425019 2.962997 3.667036 4.879471 21 S 5.242890 5.975022 5.043723 4.224689 5.918523 22 Cl 4.707079 5.769053 4.665514 3.169313 4.894452 23 O 5.400608 6.658021 6.022406 4.842681 6.509050 24 O 6.545238 6.917388 5.752606 5.285773 6.955417 25 H 2.849724 2.704500 3.807936 4.054004 4.172726 26 C 1.515264 2.899336 4.172999 3.446813 2.729272 27 O 2.422316 2.346710 3.952659 3.969139 2.961947 28 C 3.715288 4.995916 6.468131 5.725744 4.837179 29 H 4.061073 4.919474 6.412723 5.864135 4.683283 30 H 4.014720 4.905411 6.503426 6.064966 5.259032 31 O 2.356951 4.229471 5.467886 4.395929 3.751630 32 C 4.723637 6.422098 7.799671 6.737629 5.988926 33 H 4.836494 6.742245 7.976251 6.685356 5.910889 34 H 5.695355 7.119337 8.599844 7.712982 6.847444 35 H 4.797278 6.731940 8.049514 6.862544 6.378090 11 12 13 14 15 11 H 0.000000 12 H 2.522325 0.000000 13 H 2.463181 1.755947 0.000000 14 H 4.297166 2.515541 2.401149 0.000000 15 C 2.619453 4.591378 3.805664 5.233828 0.000000 16 H 2.369587 4.735358 4.141140 5.846040 1.084849 17 H 3.648583 5.515825 4.734042 5.881620 1.082953 18 N 2.741062 4.210200 2.809722 4.892108 2.438745 19 C 3.239570 4.862369 3.535468 5.188308 1.657250 20 O 4.408325 5.855300 4.425049 5.765467 2.448842 21 S 4.090270 5.044686 3.446768 5.461018 3.980576 22 Cl 5.087557 5.239797 3.493694 4.633539 4.769937 23 O 4.154543 4.714802 3.331856 5.469282 4.861423 24 O 5.216119 6.443282 4.854481 6.794459 4.601086 25 H 1.761476 2.457967 3.048510 3.841416 3.085564 26 C 4.099431 2.677772 3.425123 2.112540 5.043813 27 O 4.316803 3.513849 4.227494 3.215302 4.888761 28 C 5.842952 4.020634 5.336348 3.843763 7.210906 29 H 6.453303 4.815460 5.938167 4.222142 7.478598 30 H 5.470586 3.966315 5.433650 4.372765 6.935139 31 O 4.891187 2.890786 3.993323 2.402533 6.232757 32 C 6.839897 4.705963 6.102355 4.560493 8.470622 33 H 7.372033 5.100678 6.289100 4.456775 8.882123 34 H 7.646648 5.646408 7.109705 5.605459 9.262360 35 H 6.525970 4.304956 5.813167 4.599861 8.428011 16 17 18 19 20 16 H 0.000000 17 H 1.820296 0.000000 18 N 2.613579 3.299898 0.000000 19 C 2.228701 2.195994 1.334206 0.000000 20 O 3.162328 2.478118 2.340897 1.204477 0.000000 21 S 4.154914 4.719855 1.601339 2.543803 3.021781 22 Cl 5.353172 5.321346 2.936857 3.331094 3.334489 23 O 4.858057 5.757067 2.457234 3.697622 4.378071 24 O 4.720726 5.129241 2.565914 3.057956 3.129784 25 H 3.164494 3.814278 4.069606 4.153362 5.135934 26 C 5.566782 5.563739 5.597785 5.648428 6.323334 27 O 5.411454 5.232151 5.960775 5.789435 6.415057 28 C 7.568884 7.739211 7.758041 7.936240 8.677883 29 H 7.939062 7.871288 8.230639 8.249108 8.878034 30 H 7.168089 7.469654 7.665170 7.835942 8.656807 31 O 6.663837 6.832328 6.511133 6.747511 7.472093 32 C 8.777958 9.081360 8.728119 9.065546 9.841213 33 H 9.284792 9.475028 8.991899 9.325868 10.018606 34 H 9.533792 9.829982 9.673353 9.970275 10.753043 35 H 8.632508 9.142940 8.475379 8.961078 9.822278 21 22 23 24 25 21 S 0.000000 22 Cl 2.128771 0.000000 23 O 1.433509 2.841919 0.000000 24 O 1.434832 2.861540 2.475894 0.000000 25 H 5.481764 5.987342 5.662458 6.633660 0.000000 26 C 6.629018 6.212414 6.746253 7.921355 2.829022 27 O 7.179050 6.885056 7.450074 8.378746 2.727891 28 C 8.738351 8.356888 8.613786 10.095043 4.474386 29 H 9.250236 8.721050 9.264355 10.560785 4.953846 30 H 8.772299 8.642636 8.647047 10.106280 4.017189 31 O 7.391355 6.924411 7.283275 8.756552 3.746960 32 C 9.546970 9.114669 9.232362 10.951443 5.676315 33 H 9.683484 9.024558 9.377221 11.084300 6.284065 34 H 10.556010 10.170809 10.247038 11.954134 6.383736 35 H 9.226174 8.948226 8.765433 10.650417 5.572989 26 27 28 29 30 26 C 0.000000 27 O 1.212900 0.000000 28 C 2.377473 2.681539 0.000000 29 H 2.646174 2.642639 1.089021 0.000000 30 H 2.632458 2.633107 1.089181 1.765025 0.000000 31 O 1.333383 2.244828 1.452498 2.070640 2.070901 32 C 3.635631 4.154541 1.508790 2.168548 2.168694 33 H 3.922030 4.576825 2.154691 2.513120 3.072867 34 H 4.480179 4.785068 2.134936 2.505669 2.505665 35 H 3.912636 4.571326 2.154764 3.072774 2.513453 31 32 33 34 35 31 O 0.000000 32 C 2.389122 0.000000 33 H 2.651391 1.089626 0.000000 34 H 3.339817 1.090068 1.766866 0.000000 35 H 2.651373 1.089674 1.770861 1.766947 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022492 0.561619 1.530808 2 6 0 -0.590357 1.879248 0.857955 3 6 0 -0.031767 1.708083 -0.487588 4 6 0 -0.677014 0.746709 -1.394818 5 6 0 -1.073682 -0.575539 -0.717330 6 6 0 -1.824645 -0.356129 0.606910 7 1 0 -1.496215 2.483689 0.695910 8 1 0 0.080274 2.458018 1.490040 9 1 0 -0.128130 0.026748 1.850399 10 1 0 -1.592195 0.803047 2.426171 11 1 0 -0.070497 0.577465 -2.279525 12 1 0 -1.673075 -1.164797 -1.408669 13 1 0 -0.162993 -1.136629 -0.513007 14 1 0 -1.943212 -1.326317 1.087104 15 6 0 1.145154 2.419414 -0.868515 16 1 0 1.339271 2.450717 -1.935396 17 1 0 1.295616 3.364563 -0.361720 18 7 0 2.255842 0.248274 -0.867718 19 6 0 2.274719 1.405292 -0.203596 20 8 0 2.878025 1.817758 0.753827 21 16 0 3.276520 -0.918226 -0.465498 22 17 0 2.669830 -1.422801 1.511620 23 8 0 2.948999 -2.079715 -1.239204 24 8 0 4.648854 -0.516759 -0.346057 25 1 0 -1.589574 1.271927 -1.720127 26 6 0 -3.213677 0.177955 0.321656 27 8 0 -3.498451 1.353138 0.226917 28 6 0 -5.445114 -0.435278 -0.223332 29 1 0 -5.848192 0.193386 0.569307 30 1 0 -5.403965 0.153949 -1.138446 31 8 0 -4.089354 -0.810706 0.138218 32 6 0 -6.237586 -1.706976 -0.400022 33 1 0 -6.258839 -2.285526 0.523078 34 1 0 -7.263562 -1.459568 -0.672807 35 1 0 -5.812851 -2.325482 -1.190237 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6388657 0.1530831 0.1408778 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.4639005298 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.3870022000 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41042 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 ExpMin= 9.52D-02 ExpMax= 6.95D+04 ExpMxC= 2.37D+03 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20845488. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2614 1625. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2608. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 2618 1286. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171926 A.U. after 18 cycles NFock= 18 Conv=0.66D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25356959D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41042 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.32D-01 1.48D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 1.33D-02 3.19D-02. 102 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-04 2.79D-03. 102 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.43D-06 1.90D-04. 102 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.37D-09 1.00D-05. 98 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.36D-11 6.03D-07. 44 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 4.36D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 652 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52189 -89.07784 -19.18918 -19.14100 -19.13868 Alpha occ. eigenvalues -- -19.13735 -19.13489 -14.33409 -10.32157 -10.31874 Alpha occ. eigenvalues -- -10.29730 -10.23940 -10.22303 -10.21498 -10.21324 Alpha occ. eigenvalues -- -10.21053 -10.20364 -10.20185 -10.17501 -9.45453 Alpha occ. eigenvalues -- -8.12229 -7.21541 -7.20778 -7.20750 -6.08696 Alpha occ. eigenvalues -- -6.08398 -6.08336 -1.13978 -1.12715 -1.08235 Alpha occ. eigenvalues -- -1.03961 -1.02751 -0.93583 -0.90401 -0.83956 Alpha occ. eigenvalues -- -0.82792 -0.79376 -0.79088 -0.75529 -0.68706 Alpha occ. eigenvalues -- -0.67010 -0.66815 -0.62785 -0.58934 -0.57460 Alpha occ. eigenvalues -- -0.56003 -0.53279 -0.52099 -0.51775 -0.51270 Alpha occ. eigenvalues -- -0.50722 -0.49757 -0.48965 -0.48574 -0.47483 Alpha occ. eigenvalues -- -0.47210 -0.45810 -0.45260 -0.43511 -0.43205 Alpha occ. eigenvalues -- -0.42723 -0.41901 -0.40904 -0.40499 -0.39491 Alpha occ. eigenvalues -- -0.39020 -0.38173 -0.37387 -0.36915 -0.36801 Alpha occ. eigenvalues -- -0.36045 -0.35740 -0.35339 -0.34488 -0.32926 Alpha occ. eigenvalues -- -0.32595 -0.30783 -0.30677 -0.29848 -0.29171 Alpha occ. eigenvalues -- -0.29044 Alpha virt. eigenvalues -- -0.13629 -0.05446 -0.01801 -0.00583 0.02056 Alpha virt. eigenvalues -- 0.03959 0.04299 0.05663 0.05880 0.07016 Alpha virt. eigenvalues -- 0.07263 0.07541 0.07951 0.08786 0.09103 Alpha virt. eigenvalues -- 0.09707 0.09968 0.10450 0.10659 0.10985 Alpha virt. eigenvalues -- 0.11232 0.11963 0.12735 0.13580 0.13683 Alpha virt. eigenvalues -- 0.13864 0.15035 0.15490 0.16052 0.16550 Alpha virt. eigenvalues -- 0.16666 0.18879 0.19043 0.19617 0.20143 Alpha virt. eigenvalues -- 0.21026 0.21420 0.21576 0.22383 0.22556 Alpha virt. eigenvalues -- 0.22925 0.23596 0.24850 0.26042 0.26098 Alpha virt. eigenvalues -- 0.26765 0.27463 0.27934 0.28887 0.29307 Alpha virt. eigenvalues -- 0.29534 0.30082 0.31068 0.31254 0.32184 Alpha virt. eigenvalues -- 0.32567 0.33045 0.33443 0.33829 0.34842 Alpha virt. eigenvalues -- 0.34987 0.35616 0.36189 0.36636 0.37003 Alpha virt. eigenvalues -- 0.37797 0.38193 0.38551 0.38832 0.39163 Alpha virt. eigenvalues -- 0.39457 0.39925 0.40210 0.40587 0.41061 Alpha virt. eigenvalues -- 0.41247 0.41566 0.41833 0.42132 0.42239 Alpha virt. eigenvalues -- 0.42287 0.42649 0.43250 0.44039 0.44419 Alpha virt. eigenvalues -- 0.44793 0.45107 0.45681 0.46084 0.46623 Alpha virt. eigenvalues -- 0.47182 0.47445 0.48036 0.48386 0.48414 Alpha virt. eigenvalues -- 0.49411 0.49720 0.50091 0.50772 0.51562 Alpha virt. eigenvalues -- 0.52364 0.53237 0.54026 0.54775 0.55097 Alpha virt. eigenvalues -- 0.55555 0.56342 0.57078 0.58112 0.59687 Alpha virt. eigenvalues -- 0.60043 0.60640 0.61467 0.62192 0.63273 Alpha virt. eigenvalues -- 0.63816 0.64971 0.65793 0.66156 0.67482 Alpha virt. eigenvalues -- 0.67823 0.68702 0.69124 0.70425 0.71182 Alpha virt. eigenvalues -- 0.72032 0.72490 0.73397 0.74362 0.74546 Alpha virt. eigenvalues -- 0.75112 0.76151 0.76702 0.77254 0.77939 Alpha virt. eigenvalues -- 0.78833 0.79273 0.80072 0.80949 0.81702 Alpha virt. eigenvalues -- 0.82505 0.84367 0.85219 0.85573 0.85982 Alpha virt. eigenvalues -- 0.86421 0.87045 0.88203 0.88990 0.89247 Alpha virt. eigenvalues -- 0.89718 0.90600 0.91229 0.92216 0.92613 Alpha virt. eigenvalues -- 0.92871 0.94450 0.94703 0.96534 0.96965 Alpha virt. eigenvalues -- 0.97390 0.97796 0.98568 0.99134 0.99584 Alpha virt. eigenvalues -- 1.00196 1.01057 1.01416 1.02195 1.02882 Alpha virt. eigenvalues -- 1.03257 1.03772 1.04768 1.05944 1.07675 Alpha virt. eigenvalues -- 1.08080 1.08992 1.09599 1.09762 1.10153 Alpha virt. eigenvalues -- 1.11889 1.12159 1.12639 1.13123 1.13484 Alpha virt. eigenvalues -- 1.14338 1.15114 1.16715 1.17792 1.17927 Alpha virt. eigenvalues -- 1.18243 1.18678 1.20565 1.21680 1.22595 Alpha virt. eigenvalues -- 1.23414 1.24092 1.25136 1.25374 1.26319 Alpha virt. eigenvalues -- 1.27043 1.27068 1.28212 1.29084 1.29658 Alpha virt. eigenvalues -- 1.30574 1.31646 1.32766 1.34393 1.34906 Alpha virt. eigenvalues -- 1.35608 1.36109 1.36247 1.36927 1.37725 Alpha virt. eigenvalues -- 1.38152 1.40083 1.40389 1.40771 1.41031 Alpha virt. eigenvalues -- 1.41413 1.42414 1.42998 1.43345 1.44521 Alpha virt. eigenvalues -- 1.44621 1.45363 1.45734 1.46109 1.46475 Alpha virt. eigenvalues -- 1.46980 1.47884 1.48580 1.48993 1.49663 Alpha virt. eigenvalues -- 1.50525 1.51649 1.52004 1.53449 1.53614 Alpha virt. eigenvalues -- 1.54868 1.55643 1.55852 1.56163 1.57531 Alpha virt. eigenvalues -- 1.57702 1.58020 1.58396 1.59791 1.60621 Alpha virt. eigenvalues -- 1.61488 1.62507 1.62624 1.63888 1.64815 Alpha virt. eigenvalues -- 1.65596 1.66741 1.66895 1.67870 1.69193 Alpha virt. eigenvalues -- 1.70245 1.71311 1.72837 1.73400 1.74425 Alpha virt. eigenvalues -- 1.74983 1.75590 1.77257 1.77774 1.78910 Alpha virt. eigenvalues -- 1.80256 1.81304 1.82424 1.83357 1.84755 Alpha virt. eigenvalues -- 1.85833 1.86312 1.87243 1.87426 1.89048 Alpha virt. eigenvalues -- 1.91595 1.92134 1.93193 1.93889 1.94254 Alpha virt. eigenvalues -- 1.95785 1.96266 1.96973 1.98312 1.99334 Alpha virt. eigenvalues -- 2.00490 2.01428 2.02343 2.02784 2.03623 Alpha virt. eigenvalues -- 2.05135 2.05490 2.05936 2.07610 2.09361 Alpha virt. eigenvalues -- 2.09543 2.10064 2.10423 2.12814 2.13870 Alpha virt. eigenvalues -- 2.15102 2.16272 2.16974 2.17354 2.18845 Alpha virt. eigenvalues -- 2.18858 2.19350 2.20892 2.21265 2.23070 Alpha virt. eigenvalues -- 2.23938 2.24693 2.26353 2.26778 2.26965 Alpha virt. eigenvalues -- 2.28010 2.28798 2.30072 2.31295 2.32141 Alpha virt. eigenvalues -- 2.33904 2.35027 2.37103 2.38396 2.39078 Alpha virt. eigenvalues -- 2.40251 2.41296 2.43436 2.44050 2.45266 Alpha virt. eigenvalues -- 2.46335 2.47043 2.47295 2.47770 2.49215 Alpha virt. eigenvalues -- 2.49811 2.50202 2.51344 2.51809 2.52689 Alpha virt. eigenvalues -- 2.53474 2.54880 2.55738 2.56147 2.56435 Alpha virt. eigenvalues -- 2.57477 2.59308 2.59507 2.61775 2.62098 Alpha virt. eigenvalues -- 2.63850 2.64903 2.66088 2.67861 2.69283 Alpha virt. eigenvalues -- 2.69947 2.70372 2.71850 2.72301 2.73569 Alpha virt. eigenvalues -- 2.74327 2.76288 2.78284 2.79287 2.79775 Alpha virt. eigenvalues -- 2.80106 2.81660 2.82630 2.82741 2.84434 Alpha virt. eigenvalues -- 2.84893 2.85983 2.86862 2.87293 2.88613 Alpha virt. eigenvalues -- 2.88827 2.89829 2.90870 2.91250 2.92488 Alpha virt. eigenvalues -- 2.92870 2.93509 2.94723 2.95445 2.96107 Alpha virt. eigenvalues -- 2.96541 2.97330 2.98044 2.99026 2.99700 Alpha virt. eigenvalues -- 3.00182 3.00720 3.01212 3.02581 3.03279 Alpha virt. eigenvalues -- 3.03899 3.04725 3.06022 3.06417 3.07156 Alpha virt. eigenvalues -- 3.08635 3.08777 3.09631 3.10157 3.11136 Alpha virt. eigenvalues -- 3.11341 3.12219 3.13094 3.13941 3.14250 Alpha virt. eigenvalues -- 3.15364 3.15763 3.16444 3.16717 3.17449 Alpha virt. eigenvalues -- 3.17879 3.18010 3.18584 3.19275 3.20314 Alpha virt. eigenvalues -- 3.20761 3.21163 3.22054 3.22263 3.23240 Alpha virt. eigenvalues -- 3.25407 3.26495 3.27573 3.28308 3.28974 Alpha virt. eigenvalues -- 3.29820 3.30997 3.31677 3.32354 3.32965 Alpha virt. eigenvalues -- 3.33759 3.34890 3.36062 3.36817 3.38042 Alpha virt. eigenvalues -- 3.38927 3.39144 3.40349 3.41129 3.41847 Alpha virt. eigenvalues -- 3.42877 3.43538 3.44246 3.45391 3.45977 Alpha virt. eigenvalues -- 3.47214 3.48598 3.49525 3.50505 3.51931 Alpha virt. eigenvalues -- 3.52092 3.52651 3.53603 3.54647 3.55816 Alpha virt. eigenvalues -- 3.56183 3.56945 3.58122 3.59703 3.60383 Alpha virt. eigenvalues -- 3.61625 3.62367 3.62893 3.63183 3.64074 Alpha virt. eigenvalues -- 3.66906 3.67022 3.67810 3.68309 3.68587 Alpha virt. eigenvalues -- 3.69949 3.71531 3.72632 3.73211 3.73900 Alpha virt. eigenvalues -- 3.74280 3.75760 3.76263 3.76704 3.76941 Alpha virt. eigenvalues -- 3.78270 3.80677 3.80897 3.81247 3.82386 Alpha virt. eigenvalues -- 3.83619 3.84135 3.84665 3.86085 3.87062 Alpha virt. eigenvalues -- 3.88311 3.89327 3.90552 3.90910 3.91533 Alpha 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0.409516 -0.037875 0.592523 31 O -0.000761 0.373784 -0.079352 0.215542 -0.035988 -0.040876 32 C 0.000030 0.000841 0.003698 0.301239 -0.032599 -0.030517 33 H 0.000001 0.000522 -0.000073 -0.034855 -0.007922 0.007815 34 H -0.000001 -0.000050 0.000159 -0.036402 -0.000970 -0.001256 35 H -0.000006 -0.000313 -0.000093 -0.033607 0.007670 -0.007912 31 32 33 34 35 1 C 0.006036 -0.000065 0.000004 0.000002 0.000025 2 C -0.000505 -0.000000 -0.000000 -0.000000 -0.000001 3 C -0.000391 0.000010 0.000000 -0.000000 -0.000003 4 C 0.003208 -0.000106 0.000001 0.000003 0.000029 5 C -0.012389 0.000279 0.000018 -0.000017 -0.000190 6 C -0.067157 0.001457 -0.000244 0.000015 0.000055 7 H 0.000443 -0.000006 0.000000 -0.000000 0.000000 8 H 0.000018 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000113 -0.000001 -0.000000 0.000000 -0.000000 10 H 0.000380 -0.000005 0.000001 -0.000000 -0.000000 11 H -0.000048 -0.000001 0.000000 -0.000000 -0.000000 12 H 0.009941 -0.000022 -0.000010 0.000005 0.000221 13 H -0.000103 0.000006 -0.000002 0.000000 0.000003 14 H 0.009968 -0.000356 0.000103 0.000009 0.000023 15 C 0.000002 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C -0.000001 0.000000 -0.000000 0.000000 0.000000 20 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 S -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 Cl 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 O 0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000761 0.000030 0.000001 -0.000001 -0.000006 26 C 0.373784 0.000841 0.000522 -0.000050 -0.000313 27 O -0.079352 0.003698 -0.000073 0.000159 -0.000093 28 C 0.215542 0.301239 -0.034855 -0.036402 -0.033607 29 H -0.035988 -0.032599 -0.007922 -0.000970 0.007670 30 H -0.040876 -0.030517 0.007815 -0.001256 -0.007912 31 O 7.911885 -0.038712 0.001730 0.004298 0.001862 32 C -0.038712 4.814233 0.407329 0.406304 0.406403 33 H 0.001730 0.407329 0.581380 -0.019345 -0.025588 34 H 0.004298 0.406304 -0.019345 0.576278 -0.019386 35 H 0.001862 0.406403 -0.025588 -0.019386 0.582336 Mulliken charges: 1 1 C -0.170431 2 C -0.092895 3 C 0.080054 4 C -0.052434 5 C -0.188334 6 C 0.113562 7 H 0.135494 8 H 0.105689 9 H 0.106252 10 H 0.098896 11 H 0.100214 12 H 0.105381 13 H 0.103458 14 H 0.093272 15 C -0.061332 16 H 0.134584 17 H 0.131959 18 N -0.383876 19 C 0.200638 20 O -0.304090 21 S 0.864851 22 Cl -0.235153 23 O -0.450087 24 O -0.437946 25 H 0.133142 26 C 0.263288 27 O -0.386128 28 C 0.021189 29 H 0.103890 30 H 0.101068 31 O -0.262700 32 C -0.239440 33 H 0.089137 34 H 0.090356 35 H 0.088473 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034717 2 C 0.148287 3 C 0.080054 4 C 0.180921 5 C 0.020504 6 C 0.206834 15 C 0.205211 18 N -0.383876 19 C 0.200638 20 O -0.304090 21 S 0.864851 22 Cl -0.235153 23 O -0.450087 24 O -0.437946 26 C 0.263288 27 O -0.386128 28 C 0.226148 31 O -0.262700 32 C 0.028526 APT charges: 1 1 C -0.695442 2 C -0.817649 3 C 0.150899 4 C -0.734705 5 C -0.597141 6 C -0.345374 7 H 0.488739 8 H 0.467149 9 H 0.140321 10 H 0.567020 11 H 0.374416 12 H 0.465254 13 H 0.123842 14 H 0.352872 15 C -0.997790 16 H 0.538450 17 H 0.664388 18 N -0.451945 19 C -0.445890 20 O 0.297289 21 S -0.559510 22 Cl -0.125634 23 O -0.045001 24 O 0.640272 25 H 0.483184 26 C -0.375184 27 O 0.057639 28 C -0.514177 29 H 0.543581 30 H 0.239739 31 O 0.070767 32 C -1.513464 33 H 0.367019 34 H 1.106502 35 H 0.079563 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011899 2 C 0.138239 3 C 0.150899 4 C 0.122896 5 C -0.008045 6 C 0.007498 15 C 0.205048 18 N -0.451945 19 C -0.445890 20 O 0.297289 21 S -0.559510 22 Cl -0.125634 23 O -0.045001 24 O 0.640272 26 C -0.375184 27 O 0.057639 28 C 0.269144 31 O 0.070767 32 C 0.039620 Electronic spatial extent (au): = 7651.2598 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.5313 Y= 4.5553 Z= -1.4361 Tot= 14.3496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.8727 YY= -126.2454 ZZ= -121.9299 XY= 14.5894 XZ= 0.4482 YZ= -7.7483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1901 YY= 6.4373 ZZ= 10.7528 XY= 14.5894 XZ= 0.4482 YZ= -7.7483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -292.0000 YYY= 30.6794 ZZZ= 0.9898 XYY= -7.8966 XXY= -22.3411 XXZ= -15.4693 XZZ= -17.5704 YZZ= 9.2699 YYZ= -2.7775 XYZ= -20.4560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7421.3890 YYYY= -1437.4672 ZZZZ= -741.3802 XXXY= 215.3157 XXXZ= 67.2165 YYYX= 36.8999 YYYZ= -32.6553 ZZZX= -8.4849 ZZZY= -12.0138 XXYY= -1627.9526 XXZZ= -1392.1314 YYZZ= -369.9356 XXYZ= -49.3344 YYXZ= -2.6986 ZZXY= 6.5603 N-N= 1.855387002200D+03 E-N=-7.761142049808D+03 KE= 1.713044125959D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 315.379 2.630 278.711 10.023 5.457 269.282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41042 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000104 -0.000003023 -0.000004710 2 6 0.000001960 -0.000003707 0.000002063 3 6 -0.000304556 0.000195661 0.000058323 4 6 -0.000006783 0.000007149 -0.000004510 5 6 0.000000347 -0.000001117 -0.000003746 6 6 -0.000003515 -0.000000827 0.000012780 7 1 -0.000001693 -0.000000404 0.000003334 8 1 0.000000809 -0.000002116 0.000003831 9 1 0.000002259 -0.000003210 -0.000000755 10 1 0.000000982 -0.000005011 0.000000807 11 1 -0.000001910 0.000003914 -0.000000645 12 1 -0.000001300 0.000002268 -0.000001666 13 1 -0.000000793 0.000002396 -0.000003773 14 1 0.000003385 -0.000002893 -0.000004195 15 6 -0.000103417 0.000090062 -0.000056613 16 1 -0.000002155 0.000005281 0.000001882 17 1 -0.000000016 0.000000937 0.000004482 18 7 0.000307197 -0.000188324 -0.000061838 19 6 0.000101894 -0.000086281 0.000063893 20 8 -0.000003465 -0.000002503 -0.000004786 21 16 0.000008827 -0.000005970 0.000001418 22 17 0.000001417 -0.000001854 -0.000003571 23 8 -0.000000343 0.000009004 -0.000006474 24 8 -0.000004163 0.000000835 -0.000009706 25 1 -0.000001211 0.000001283 0.000001754 26 6 0.000004615 -0.000000912 0.000003585 27 8 -0.000000902 -0.000001418 0.000001317 28 6 -0.000001334 -0.000001329 0.000000380 29 1 0.000000030 -0.000002992 0.000003229 30 1 -0.000001019 -0.000000302 0.000003616 31 8 0.000003900 -0.000000932 0.000000243 32 6 -0.000000386 -0.000000600 0.000000453 33 1 0.000001522 -0.000002468 -0.000000981 34 1 -0.000000202 -0.000001301 0.000001543 35 1 0.000000127 0.000000706 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307197 RMS 0.000054609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00117 0.00147 0.00208 0.00295 0.00370 Eigenvalues --- 0.00433 0.00582 0.00679 0.00833 0.01019 Eigenvalues --- 0.01155 0.01247 0.01846 0.02233 0.02386 Eigenvalues --- 0.02655 0.02943 0.03154 0.03643 0.04233 Eigenvalues --- 0.04490 0.04757 0.04838 0.05067 0.05198 Eigenvalues --- 0.05255 0.05544 0.05702 0.05773 0.05930 Eigenvalues --- 0.06272 0.06446 0.06583 0.06847 0.07631 Eigenvalues --- 0.08215 0.08416 0.09007 0.09899 0.10747 Eigenvalues --- 0.11068 0.11275 0.11491 0.12202 0.12459 Eigenvalues --- 0.13234 0.13617 0.14559 0.14731 0.15538 Eigenvalues --- 0.16230 0.17101 0.17685 0.18576 0.19578 Eigenvalues --- 0.24286 0.25658 0.26730 0.27331 0.28868 Eigenvalues --- 0.29514 0.31132 0.35674 0.37590 0.40480 Eigenvalues --- 0.43512 0.44218 0.46913 0.52214 0.56845 Eigenvalues --- 0.60556 0.61310 0.63583 0.66975 0.68924 Eigenvalues --- 0.74569 0.74990 0.76217 0.77723 0.78040 Eigenvalues --- 0.81917 0.84157 0.85515 0.86720 0.88096 Eigenvalues --- 0.88554 0.90259 0.90639 0.95684 0.99380 Eigenvalues --- 1.07298 1.53161 1.55304 1.61862 Eigenvectors required to have negative eigenvalues: Y22 Z23 X22 X23 X20 1 0.26070 0.26028 0.25696 -0.25328 0.24544 Z22 Z24 Y10 Y9 Z20 1 0.22917 -0.22826 -0.21295 -0.20989 -0.20932 RFO step: Lambda0=1.562505883D-05 Lambda=-6.86745696D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.058 B after Tr= 0.000269 0.000425 0.000481 Rot= 1.000000 0.000143 0.000021 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93223 -0.00000 0.00000 0.00054 0.00061 -1.93161 Y1 1.06131 -0.00000 0.00000 -0.00332 -0.00220 1.05911 Z1 2.89281 -0.00000 0.00000 -0.00041 -0.00032 2.89249 X2 -1.11561 0.00000 0.00000 0.00074 0.00071 -1.11490 Y2 3.55126 -0.00000 0.00000 -0.00269 -0.00187 3.54940 Z2 1.62130 0.00000 0.00000 0.00099 0.00041 1.62171 X3 -0.06003 -0.00030 0.00000 -0.00020 -0.00009 -0.06013 Y3 3.22781 0.00020 0.00000 -0.00107 -0.00091 3.22690 Z3 -0.92141 0.00006 0.00000 0.00044 -0.00001 -0.92141 X4 -1.27937 -0.00001 0.00000 -0.00069 -0.00040 -1.27977 Y4 1.41108 0.00001 0.00000 0.00005 -0.00036 1.41072 Z4 -2.63582 -0.00000 0.00000 -0.00032 -0.00030 -2.63612 X5 -2.02896 0.00000 0.00000 -0.00106 -0.00066 -2.02962 Y5 -1.08761 -0.00000 0.00000 -0.00055 -0.00064 -1.08825 Z5 -1.35556 -0.00000 0.00000 -0.00179 -0.00108 -1.35664 X6 -3.44808 -0.00000 0.00000 -0.00032 -0.00006 -3.44814 Y6 -0.67299 -0.00000 0.00000 -0.00181 -0.00128 -0.67426 Z6 1.14689 0.00001 0.00000 -0.00116 -0.00064 1.14626 X7 -2.82744 -0.00000 0.00000 0.00086 0.00078 -2.82666 Y7 4.69349 -0.00000 0.00000 -0.00212 -0.00150 4.69199 Z7 1.31508 0.00000 0.00000 0.00225 0.00127 1.31635 X8 0.15170 0.00000 0.00000 0.00127 0.00112 0.15282 Y8 4.64498 -0.00000 0.00000 -0.00366 -0.00242 4.64256 Z8 2.81577 0.00000 0.00000 0.00133 0.00049 2.81626 X9 -0.24213 0.00000 0.00000 0.00047 0.00058 -0.24155 Y9 0.05055 -0.00000 0.00000 -0.00409 -0.00268 0.04786 Z9 3.49675 -0.00000 0.00000 -0.00151 -0.00105 3.49569 X10 -3.00881 0.00000 0.00000 0.00107 0.00105 -3.00776 Y10 1.51754 -0.00001 0.00000 -0.00418 -0.00264 1.51490 Z10 4.58480 0.00000 0.00000 0.00016 0.00008 4.58488 X11 -0.13322 -0.00000 0.00000 -0.00104 -0.00066 -0.13388 Y11 1.09125 0.00000 0.00000 0.00090 0.00009 1.09134 Z11 -4.30768 -0.00000 0.00000 -0.00073 -0.00057 -4.30824 X12 -3.16165 -0.00000 0.00000 -0.00169 -0.00116 -3.16282 Y12 -2.20115 0.00000 0.00000 0.00060 0.00006 -2.20109 Z12 -2.66200 -0.00000 0.00000 -0.00222 -0.00124 -2.66324 X13 -0.30801 -0.00000 0.00000 -0.00119 -0.00075 -0.30876 Y13 -2.14792 0.00000 0.00000 -0.00120 -0.00107 -2.14899 Z13 -0.96944 -0.00000 0.00000 -0.00294 -0.00186 -0.97130 X14 -3.67214 0.00000 0.00000 -0.00059 -0.00024 -3.67238 Y14 -2.50638 -0.00000 0.00000 -0.00234 -0.00156 -2.50794 Z14 2.05433 -0.00000 0.00000 -0.00230 -0.00126 2.05307 X15 2.16403 -0.00010 0.00000 -0.00063 -0.00058 2.16345 Y15 4.57203 0.00009 0.00000 -0.00008 0.00001 4.57204 Z15 -1.64126 -0.00006 0.00000 0.00030 -0.00043 -1.64169 X16 2.53086 -0.00000 0.00000 -0.00160 -0.00147 2.52939 Y16 4.63118 0.00001 0.00000 0.00095 0.00049 4.63167 Z16 -3.65737 0.00000 0.00000 0.00013 -0.00061 -3.65797 X17 2.44836 -0.00000 0.00000 -0.00143 -0.00153 2.44683 Y17 6.35810 0.00000 0.00000 -0.00009 0.00029 6.35839 Z17 -0.68355 0.00000 0.00000 0.00059 -0.00064 -0.68420 X18 4.26292 0.00031 0.00000 -0.00140 -0.00109 4.26183 Y18 0.46917 -0.00019 0.00000 -0.00045 -0.00022 0.46895 Z18 -1.63975 -0.00006 0.00000 0.00146 0.00199 -1.63776 X19 4.29860 0.00010 0.00000 0.00089 0.00100 4.29960 Y19 2.65562 -0.00009 0.00000 0.00123 0.00182 2.65744 Z19 -0.38474 0.00006 0.00000 -0.00126 -0.00136 -0.38610 X20 5.43868 -0.00000 0.00000 0.00414 0.00413 5.44281 Y20 3.43506 -0.00000 0.00000 0.00289 0.00407 3.43913 Z20 1.42453 -0.00000 0.00000 -0.00400 -0.00427 1.42026 X21 6.19173 0.00001 0.00000 -0.00071 -0.00029 6.19143 Y21 -1.73520 -0.00001 0.00000 0.00011 0.00068 -1.73452 Z21 -0.87966 0.00000 0.00000 0.00125 0.00249 -0.87717 X22 5.04525 0.00000 0.00000 0.00565 0.00597 5.05122 Y22 -2.68870 -0.00000 0.00000 0.00544 0.00700 -2.68170 Z22 2.85655 -0.00000 0.00000 0.00454 0.00600 2.86255 X23 5.57280 -0.00000 0.00000 -0.00383 -0.00321 5.56959 Y23 -3.93009 0.00001 0.00000 -0.00175 -0.00164 -3.93173 Z23 -2.34176 -0.00001 0.00000 0.00533 0.00717 -2.33458 X24 8.78506 -0.00000 0.00000 -0.00010 0.00026 8.78532 Y24 -0.97653 0.00000 0.00000 -0.00029 0.00051 -0.97603 Z24 -0.65395 -0.00001 0.00000 -0.00435 -0.00322 -0.65717 X25 -3.00386 -0.00000 0.00000 -0.00056 -0.00031 -3.00417 Y25 2.40359 0.00000 0.00000 0.00086 0.00016 2.40375 Z25 -3.25057 0.00000 0.00000 0.00050 0.00017 -3.25040 X26 -6.07297 0.00000 0.00000 -0.00020 0.00003 -6.07294 Y26 0.33629 -0.00000 0.00000 -0.00078 -0.00056 0.33572 Z26 0.60784 0.00000 0.00000 0.00013 0.00026 0.60810 X27 -6.61111 -0.00000 0.00000 0.00029 0.00037 -6.61074 Y27 2.55706 -0.00000 0.00000 -0.00051 -0.00038 2.55668 Z27 0.42881 0.00000 0.00000 0.00198 0.00145 0.43026 X28 -10.28977 -0.00000 0.00000 -0.00066 -0.00032 -10.29010 Y28 -0.82256 -0.00000 0.00000 0.00102 0.00067 -0.82189 Z28 -0.42204 0.00000 0.00000 0.00002 0.00029 -0.42174 X29 -11.05148 0.00000 0.00000 -0.00017 0.00003 -11.05145 Y29 0.36545 -0.00000 0.00000 -0.00017 -0.00014 0.36530 Z29 1.07583 0.00000 0.00000 0.00121 0.00112 1.07695 X30 -10.21201 -0.00000 0.00000 -0.00073 -0.00039 -10.21240 Y30 0.29092 -0.00000 0.00000 0.00255 0.00171 0.29263 Z30 -2.15135 0.00000 0.00000 0.00100 0.00096 -2.15039 X31 -7.72776 0.00000 0.00000 -0.00069 -0.00033 -7.72809 Y31 -1.53201 -0.00000 0.00000 -0.00011 -0.00011 -1.53212 Z31 0.26119 0.00000 0.00000 -0.00104 -0.00045 0.26074 X32 -11.78733 -0.00000 0.00000 -0.00121 -0.00070 -11.78803 Y32 -3.22572 -0.00000 0.00000 0.00162 0.00108 -3.22464 Z32 -0.75593 0.00000 0.00000 -0.00188 -0.00098 -0.75691 X33 -11.82749 0.00000 0.00000 -0.00110 -0.00060 -11.82809 Y33 -4.31902 -0.00000 0.00000 0.00005 0.00000 -4.31901 Z33 0.98847 -0.00000 0.00000 -0.00286 -0.00165 0.98683 X34 -13.72614 -0.00000 0.00000 -0.00121 -0.00071 -13.72685 Y34 -2.75818 -0.00000 0.00000 0.00248 0.00166 -2.75652 Z34 -1.27142 0.00000 0.00000 -0.00109 -0.00041 -1.27183 X35 -10.98470 0.00000 0.00000 -0.00172 -0.00108 -10.98577 Y35 -4.39452 0.00000 0.00000 0.00281 0.00189 -4.39263 Z35 -2.24922 -0.00000 0.00000 -0.00308 -0.00182 -2.25104 Item Value Threshold Converged? Maximum Force 0.000307 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.007171 0.000060 NO RMS Displacement 0.001837 0.000040 NO Predicted change in Energy= 5.878601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022167 0.560457 1.530640 2 6 0 -0.589982 1.878259 0.858172 3 6 0 -0.031817 1.707602 -0.487591 4 6 0 -0.677227 0.746520 -1.394976 5 6 0 -1.074031 -0.575880 -0.717902 6 6 0 -1.824678 -0.356804 0.606573 7 1 0 -1.495804 2.482894 0.696581 8 1 0 0.080867 2.456737 1.490299 9 1 0 -0.127822 0.025328 1.849842 10 1 0 -1.591641 0.801650 2.426212 11 1 0 -0.070847 0.577512 -2.279824 12 1 0 -1.673691 -1.164766 -1.409325 13 1 0 -0.163388 -1.137195 -0.513992 14 1 0 -1.943341 -1.327145 1.086436 15 6 0 1.144848 2.419421 -0.868743 16 1 0 1.338495 2.450975 -1.935717 17 1 0 1.294804 3.364717 -0.362061 18 7 0 2.255265 0.248159 -0.866663 19 6 0 2.275249 1.406256 -0.204313 20 8 0 2.880208 1.819910 0.751567 21 16 0 3.276365 -0.917868 -0.464180 22 17 0 2.672989 -1.419095 1.514797 23 8 0 2.947300 -2.080582 -1.235409 24 8 0 4.648992 -0.516491 -0.347758 25 1 0 -1.589736 1.272012 -1.720038 26 6 0 -3.213663 0.177656 0.321791 27 8 0 -3.498253 1.352936 0.227683 28 6 0 -5.445285 -0.434926 -0.223177 29 1 0 -5.848174 0.193311 0.569898 30 1 0 -5.404170 0.154852 -1.137937 31 8 0 -4.089531 -0.810763 0.137979 32 6 0 -6.237956 -1.706406 -0.400539 33 1 0 -6.259156 -2.285524 0.522206 34 1 0 -7.263938 -1.458688 -0.673024 35 1 0 -5.813420 -2.324481 -1.191198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541298 0.000000 3 C 2.523884 1.466884 0.000000 4 C 2.951750 2.522919 1.470911 0.000000 5 C 2.519899 2.956536 2.520623 1.537733 0.000000 6 C 1.529474 2.565791 2.945050 2.557375 1.538083 7 H 2.148430 1.101004 2.036320 2.838956 3.396285 8 H 2.194126 1.088237 2.118006 3.438657 3.925137 9 H 1.090003 2.151826 2.881467 3.369095 2.801797 10 H 1.088358 2.149688 3.426958 3.929461 3.471449 11 H 3.927459 3.436344 2.119134 1.085918 2.185473 12 H 3.470486 3.946641 3.434507 2.155495 1.088323 13 H 2.792856 3.340326 2.847960 2.142089 1.089002 14 H 2.146839 3.486875 3.916781 3.472828 2.139097 15 C 3.729442 2.506936 1.427062 2.528928 3.730684 16 H 4.600262 3.442795 2.127775 2.694570 4.057734 17 H 4.100554 2.692758 2.126432 3.436682 4.611541 18 N 4.072610 3.705093 2.739419 3.021091 3.432984 19 C 3.820784 3.092121 2.343845 3.251161 3.925597 20 O 4.173932 3.472317 3.166705 4.291289 4.851304 21 S 4.964084 4.951321 4.223471 4.389471 4.371187 22 Cl 4.192022 4.685155 4.593666 4.937673 4.442534 23 O 5.512058 5.706826 4.876957 4.599475 4.324702 24 O 6.070439 5.885231 5.184218 5.573192 5.735287 25 H 3.375701 2.830938 2.033661 1.102035 2.164471 26 C 2.531899 3.172296 3.622151 3.115189 2.495357 27 O 2.908045 3.021841 3.557188 3.310431 3.239030 28 C 4.861135 5.485810 5.828033 5.050079 4.401418 29 H 4.934387 5.529082 6.102571 5.559268 5.004251 30 H 5.146627 5.489170 5.629934 4.770757 4.411406 31 O 3.637097 4.471729 4.816486 4.052024 3.143397 32 C 6.006046 6.806893 7.083727 6.158527 5.295747 33 H 6.045048 7.041982 7.466224 6.635270 5.598775 34 H 6.920461 7.617182 7.897046 6.983474 6.252705 35 H 6.219918 7.010510 7.083762 5.987741 5.073798 6 7 8 9 10 6 C 0.000000 7 H 2.860096 0.000000 8 H 3.511138 1.765379 0.000000 9 H 2.138004 3.039905 2.466693 0.000000 10 H 2.169656 2.413999 2.532297 1.754322 0.000000 11 H 3.504306 3.810508 4.215250 4.166809 4.950740 12 H 2.177027 4.215675 4.959998 3.798448 4.311018 13 H 2.150479 4.043002 4.122280 2.634470 3.800503 14 H 1.088995 3.855992 4.310254 2.389159 2.539776 15 C 4.324589 3.070393 2.588152 3.839541 4.578459 16 H 4.934828 3.868237 3.649554 4.729091 5.507485 17 H 4.951681 3.112207 2.393597 4.250635 4.761863 18 N 4.379765 4.637704 3.893726 3.620519 5.093924 19 C 4.536003 4.023879 2.964884 3.449822 4.715724 20 O 5.186045 4.426292 2.964387 3.670828 4.882491 21 S 5.242322 5.973789 5.041742 4.222891 5.916806 22 Cl 4.709813 5.768348 4.662808 3.169093 4.893817 23 O 5.397785 6.655755 6.019402 4.838389 6.505130 24 O 6.545582 6.917042 5.752070 5.285921 6.955422 25 H 2.849800 2.704645 3.807986 4.054067 4.172845 26 C 1.515266 2.899247 4.172955 3.446819 2.729270 27 O 2.422318 2.346587 3.952553 3.969099 2.961860 28 C 3.715290 4.995801 6.468081 5.725788 4.837247 29 H 4.061095 4.919489 6.412782 5.864205 4.683381 30 H 4.014707 4.905156 6.503224 6.064935 5.258981 31 O 2.356951 4.229378 5.467865 4.395982 3.751712 32 C 4.723635 6.421987 7.799651 6.737719 5.989083 33 H 4.836494 6.742236 7.976349 6.685500 5.911141 34 H 5.695355 7.119217 8.599806 7.713060 6.847579 35 H 4.797270 6.731744 8.049416 6.862620 6.378226 11 12 13 14 15 11 H 0.000000 12 H 2.522382 0.000000 13 H 2.463118 1.755961 0.000000 14 H 4.297169 2.515533 2.401184 0.000000 15 C 2.619483 4.591600 3.806159 5.234157 0.000000 16 H 2.369497 4.735392 4.141488 5.846199 1.084863 17 H 3.648470 5.515882 4.734620 5.881947 1.082959 18 N 2.741586 4.210408 2.809531 4.891265 2.438731 19 C 3.240174 4.863778 3.537230 5.189800 1.657039 20 O 4.409264 5.857964 4.428271 5.769118 2.448733 21 S 4.091033 5.045524 3.447098 5.460518 3.980519 22 Cl 5.090602 5.244883 3.498640 4.637073 4.769768 23 O 4.155175 4.714077 3.329685 5.465987 4.861410 24 O 5.215994 6.443873 4.855090 6.795066 4.601090 25 H 1.761453 2.457942 3.048491 3.841478 3.085321 26 C 4.099462 2.677756 3.425135 2.112540 5.043759 27 O 4.316942 3.513922 4.227548 3.215282 4.888551 28 C 5.842895 4.020515 5.336309 3.843793 7.210680 29 H 6.453374 4.815393 5.938170 4.222122 7.478477 30 H 5.470547 3.966298 5.433644 4.372812 6.934722 31 O 4.891105 2.890632 3.993273 2.402572 6.232680 32 C 6.839681 4.705693 6.102234 4.560554 8.470388 33 H 7.371806 5.100334 6.288939 4.456804 8.882034 34 H 7.646468 5.646184 7.109603 5.605510 9.262058 35 H 6.525628 4.304634 5.813013 4.599979 8.427697 16 17 18 19 20 16 H 0.000000 17 H 1.820228 0.000000 18 N 2.614525 3.300007 0.000000 19 C 2.228611 2.195843 1.334278 0.000000 20 O 3.161743 2.477923 2.340860 1.204488 0.000000 21 S 4.155703 4.719910 1.601329 2.543879 3.021657 22 Cl 5.353911 5.320418 2.936934 3.331088 3.334158 23 O 4.859393 5.757149 2.457218 3.697682 4.377946 24 O 4.720896 5.129772 2.565907 3.058135 3.129837 25 H 3.164018 3.813672 4.069467 4.153740 5.137065 26 C 5.566549 5.563389 5.597015 5.649284 6.325897 27 O 5.411111 5.231488 5.959958 5.789887 6.416953 28 C 7.568414 7.738565 7.757522 7.937062 8.680337 29 H 7.938726 7.870738 8.229973 8.249888 8.880512 30 H 7.167438 7.468700 7.664805 7.836526 8.658728 31 O 6.663529 6.831965 6.510535 6.748538 7.474905 32 C 8.777426 9.080763 8.727681 9.066523 9.843941 33 H 9.284402 9.474676 8.991322 9.327012 10.021735 34 H 9.533190 9.829242 9.672954 9.971143 10.755573 35 H 8.631869 9.142281 8.475109 8.962082 9.824942 21 22 23 24 25 21 S 0.000000 22 Cl 2.128766 0.000000 23 O 1.433520 2.841909 0.000000 24 O 1.434839 2.861537 2.475895 0.000000 25 H 5.481943 5.989745 5.662107 6.633523 0.000000 26 C 6.628604 6.214946 6.744034 7.921583 2.829103 27 O 7.178487 6.886584 7.448144 8.378752 2.728114 28 C 8.738335 8.360353 8.612101 10.095375 4.474314 29 H 9.249933 8.723698 9.262294 10.561080 4.953958 30 H 8.772477 8.646086 8.646024 10.106490 4.017063 31 O 7.391244 6.928014 7.281184 8.756958 3.746886 32 C 9.547154 9.118991 9.230707 10.951909 5.676090 33 H 9.683471 9.028796 9.374970 11.084855 6.283885 34 H 10.556234 10.175000 10.245605 11.954556 6.383535 35 H 9.226663 8.953282 8.764226 10.650928 5.572606 26 27 28 29 30 26 C 0.000000 27 O 1.212902 0.000000 28 C 2.377474 2.681540 0.000000 29 H 2.646214 2.642721 1.089022 0.000000 30 H 2.632422 2.633029 1.089181 1.765026 0.000000 31 O 1.333381 2.244827 1.452499 2.070638 2.070905 32 C 3.635629 4.154541 1.508790 2.168548 2.168695 33 H 3.922047 4.576868 2.154691 2.513126 3.072867 34 H 4.480179 4.785069 2.134935 2.505661 2.505672 35 H 3.912616 4.571282 2.154764 3.072774 2.513447 31 32 33 34 35 31 O 0.000000 32 C 2.389123 0.000000 33 H 2.651382 1.089627 0.000000 34 H 3.339819 1.090069 1.766867 0.000000 35 H 2.651386 1.089674 1.770862 1.766948 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022017 0.559419 1.530755 2 6 0 -0.589762 1.877512 0.858902 3 6 0 -0.031935 1.707490 -0.487080 4 6 0 -0.677716 0.747010 -1.394838 5 6 0 -1.074590 -0.575689 -0.718391 6 6 0 -1.824896 -0.357204 0.606375 7 1 0 -1.495519 2.482389 0.697847 8 1 0 0.081329 2.455534 1.491190 9 1 0 -0.127691 0.023965 1.849462 10 1 0 -1.591245 0.800224 2.426588 11 1 0 -0.071567 0.578379 -2.279917 12 1 0 -1.674508 -1.164098 -1.409997 13 1 0 -0.163995 -1.137270 -0.514994 14 1 0 -1.943615 -1.327784 1.085738 15 6 0 1.144764 2.419316 -0.868116 16 1 0 1.338172 2.451416 -1.935117 17 1 0 1.294998 3.364312 -0.360955 18 7 0 2.254812 0.247864 -0.867468 19 6 0 2.275145 1.405599 -0.204495 20 8 0 2.880394 1.818631 0.751472 21 16 0 3.275806 -0.918555 -0.465851 22 17 0 2.672797 -1.420752 1.512992 23 8 0 2.946367 -2.080794 -1.237635 24 8 0 4.648527 -0.517475 -0.349526 25 1 0 -1.590210 1.272834 -1.719407 26 6 0 -3.213856 0.177647 0.322200 27 8 0 -3.498267 1.353026 0.228795 28 6 0 -5.445706 -0.434260 -0.222588 29 1 0 -5.848307 0.193615 0.570919 30 1 0 -5.404700 0.156007 -1.137038 31 8 0 -4.089934 -0.810523 0.138053 32 6 0 -6.238635 -1.705509 -0.400459 33 1 0 -6.259722 -2.285124 0.521976 34 1 0 -7.264636 -1.457469 -0.672574 35 1 0 -5.814385 -2.323227 -1.191551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6389993 0.1530477 0.1408630 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.4192860582 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.3423918915 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41045 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000016 -0.000094 0.000025 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20829675. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 2632 1644. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2610 1626. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171889 A.U. after 12 cycles NFock= 12 Conv=0.37D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25337764D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41045 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000139 -0.000003275 -0.000004281 2 6 0.000001830 -0.000003739 0.000002037 3 6 -0.000287563 0.000184786 0.000054972 4 6 -0.000006655 0.000006894 -0.000004180 5 6 -0.000000114 -0.000001051 -0.000003654 6 6 -0.000003274 -0.000000908 0.000012073 7 1 -0.000001254 -0.000000818 0.000003488 8 1 0.000000832 -0.000002223 0.000003575 9 1 0.000002174 -0.000002935 -0.000000881 10 1 0.000000952 -0.000004824 0.000000764 11 1 -0.000001917 0.000003718 -0.000000496 12 1 -0.000001272 0.000002367 -0.000001527 13 1 -0.000000588 0.000002506 -0.000003707 14 1 0.000003132 -0.000002591 -0.000004037 15 6 -0.000096994 0.000084991 -0.000053094 16 1 -0.000002150 0.000005145 0.000002062 17 1 0.000000016 0.000000916 0.000004364 18 7 0.000290058 -0.000176023 -0.000057258 19 6 0.000097264 -0.000080623 0.000062525 20 8 -0.000005594 -0.000004091 -0.000007792 21 16 0.000010535 -0.000006646 -0.000000169 22 17 0.000001735 -0.000001956 -0.000005215 23 8 0.000000924 0.000011513 -0.000004675 24 8 -0.000007526 -0.000000470 -0.000009643 25 1 -0.000001159 0.000001349 0.000001798 26 6 0.000004453 -0.000000555 0.000003601 27 8 -0.000000715 -0.000002268 0.000001672 28 6 -0.000001288 -0.000001359 0.000000502 29 1 0.000000083 -0.000003127 0.000002955 30 1 -0.000000976 -0.000000455 0.000003764 31 8 0.000003690 -0.000000744 0.000000239 32 6 -0.000000247 -0.000000727 0.000000541 33 1 0.000001480 -0.000002263 -0.000001171 34 1 -0.000000086 -0.000001352 0.000001569 35 1 0.000000075 0.000000840 -0.000000720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290058 RMS 0.000051532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 ITU= 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00117 0.00147 0.00208 0.00295 0.00370 Eigenvalues --- 0.00433 0.00582 0.00679 0.00833 0.01019 Eigenvalues --- 0.01155 0.01247 0.01846 0.02233 0.02386 Eigenvalues --- 0.02655 0.02943 0.03154 0.03643 0.04233 Eigenvalues --- 0.04490 0.04757 0.04838 0.05067 0.05198 Eigenvalues --- 0.05255 0.05544 0.05702 0.05773 0.05929 Eigenvalues --- 0.06271 0.06446 0.06583 0.06847 0.07631 Eigenvalues --- 0.08215 0.08416 0.09006 0.09899 0.10747 Eigenvalues --- 0.11068 0.11275 0.11491 0.12202 0.12459 Eigenvalues --- 0.13234 0.13617 0.14558 0.14731 0.15538 Eigenvalues --- 0.16230 0.17101 0.17685 0.18576 0.19578 Eigenvalues --- 0.24286 0.25658 0.26730 0.27331 0.28868 Eigenvalues --- 0.29514 0.31132 0.35675 0.37591 0.40480 Eigenvalues --- 0.43512 0.44219 0.46913 0.52214 0.56845 Eigenvalues --- 0.60556 0.61310 0.63583 0.66975 0.68924 Eigenvalues --- 0.74569 0.74990 0.76218 0.77723 0.78040 Eigenvalues --- 0.81917 0.84157 0.85515 0.86720 0.88096 Eigenvalues --- 0.88554 0.90259 0.90639 0.95684 0.99380 Eigenvalues --- 1.07297 1.53161 1.55302 1.61862 Eigenvectors required to have negative eigenvalues: Y22 Z23 X22 X23 X20 1 0.26069 0.26027 0.25697 -0.25328 0.24544 Z22 Z24 Y10 Y9 Z20 1 0.22917 -0.22827 -0.21296 -0.20989 -0.20932 RFO step: Lambda0=1.423433673D-05 Lambda=-6.12219684D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.060 B after Tr= 0.000267 0.000425 0.000482 Rot= 1.000000 0.000143 0.000022 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93161 0.00000 0.00000 0.00054 0.00062 -1.93100 Y1 1.05911 -0.00000 0.00000 -0.00333 -0.00220 1.05691 Z1 2.89249 -0.00000 0.00000 -0.00042 -0.00032 2.89217 X2 -1.11490 0.00000 0.00000 0.00074 0.00071 -1.11419 Y2 3.54940 -0.00000 0.00000 -0.00269 -0.00187 3.54752 Z2 1.62171 0.00000 0.00000 0.00099 0.00041 1.62212 X3 -0.06013 -0.00029 0.00000 -0.00019 -0.00009 -0.06021 Y3 3.22690 0.00018 0.00000 -0.00107 -0.00091 3.22599 Z3 -0.92141 0.00005 0.00000 0.00044 -0.00001 -0.92142 X4 -1.27977 -0.00001 0.00000 -0.00069 -0.00040 -1.28017 Y4 1.41072 0.00001 0.00000 0.00006 -0.00035 1.41036 Z4 -2.63612 -0.00000 0.00000 -0.00033 -0.00030 -2.63643 X5 -2.02962 -0.00000 0.00000 -0.00105 -0.00066 -2.03028 Y5 -1.08825 -0.00000 0.00000 -0.00055 -0.00064 -1.08890 Z5 -1.35664 -0.00000 0.00000 -0.00180 -0.00109 -1.35773 X6 -3.44814 -0.00000 0.00000 -0.00032 -0.00006 -3.44820 Y6 -0.67426 -0.00000 0.00000 -0.00181 -0.00128 -0.67554 Z6 1.14626 0.00001 0.00000 -0.00117 -0.00065 1.14561 X7 -2.82666 -0.00000 0.00000 0.00087 0.00078 -2.82588 Y7 4.69199 -0.00000 0.00000 -0.00213 -0.00150 4.69049 Z7 1.31635 0.00000 0.00000 0.00225 0.00127 1.31761 X8 0.15282 0.00000 0.00000 0.00127 0.00112 0.15394 Y8 4.64256 -0.00000 0.00000 -0.00367 -0.00243 4.64013 Z8 2.81626 0.00000 0.00000 0.00133 0.00049 2.81675 X9 -0.24155 0.00000 0.00000 0.00047 0.00058 -0.24097 Y9 0.04786 -0.00000 0.00000 -0.00410 -0.00269 0.04517 Z9 3.49569 -0.00000 0.00000 -0.00152 -0.00106 3.49464 X10 -3.00776 0.00000 0.00000 0.00108 0.00105 -3.00672 Y10 1.51490 -0.00000 0.00000 -0.00419 -0.00265 1.51225 Z10 4.58488 0.00000 0.00000 0.00015 0.00007 4.58495 X11 -0.13388 -0.00000 0.00000 -0.00104 -0.00066 -0.13454 Y11 1.09134 0.00000 0.00000 0.00091 0.00010 1.09143 Z11 -4.30824 -0.00000 0.00000 -0.00074 -0.00057 -4.30882 X12 -3.16282 -0.00000 0.00000 -0.00168 -0.00116 -3.16398 Y12 -2.20109 0.00000 0.00000 0.00060 0.00006 -2.20103 Z12 -2.66324 -0.00000 0.00000 -0.00223 -0.00125 -2.66449 X13 -0.30876 -0.00000 0.00000 -0.00119 -0.00074 -0.30950 Y13 -2.14899 0.00000 0.00000 -0.00120 -0.00107 -2.15006 Z13 -0.97130 -0.00000 0.00000 -0.00296 -0.00187 -0.97318 X14 -3.67238 0.00000 0.00000 -0.00058 -0.00024 -3.67262 Y14 -2.50794 -0.00000 0.00000 -0.00235 -0.00157 -2.50951 Z14 2.05307 -0.00000 0.00000 -0.00232 -0.00128 2.05179 X15 2.16345 -0.00010 0.00000 -0.00062 -0.00057 2.16288 Y15 4.57204 0.00008 0.00000 -0.00007 0.00002 4.57206 Z15 -1.64169 -0.00005 0.00000 0.00030 -0.00043 -1.64212 X16 2.52939 -0.00000 0.00000 -0.00159 -0.00146 2.52793 Y16 4.63167 0.00001 0.00000 0.00096 0.00050 4.63217 Z16 -3.65797 0.00000 0.00000 0.00013 -0.00060 -3.65858 X17 2.44683 0.00000 0.00000 -0.00143 -0.00154 2.44529 Y17 6.35839 0.00000 0.00000 -0.00009 0.00030 6.35869 Z17 -0.68420 0.00000 0.00000 0.00059 -0.00064 -0.68483 X18 4.26183 0.00029 0.00000 -0.00141 -0.00110 4.26074 Y18 0.46895 -0.00018 0.00000 -0.00044 -0.00021 0.46874 Z18 -1.63776 -0.00006 0.00000 0.00147 0.00200 -1.63575 X19 4.29960 0.00010 0.00000 0.00089 0.00100 4.30060 Y19 2.65744 -0.00008 0.00000 0.00124 0.00183 2.65927 Z19 -0.38610 0.00006 0.00000 -0.00126 -0.00135 -0.38745 X20 5.44281 -0.00001 0.00000 0.00414 0.00413 5.44694 Y20 3.43913 -0.00000 0.00000 0.00290 0.00407 3.44320 Z20 1.42026 -0.00001 0.00000 -0.00400 -0.00427 1.41599 X21 6.19143 0.00001 0.00000 -0.00072 -0.00031 6.19113 Y21 -1.73452 -0.00001 0.00000 0.00011 0.00068 -1.73384 Z21 -0.87717 -0.00000 0.00000 0.00125 0.00250 -0.87468 X22 5.05122 0.00000 0.00000 0.00563 0.00595 5.05716 Y22 -2.68170 -0.00000 0.00000 0.00543 0.00700 -2.67470 Z22 2.86255 -0.00001 0.00000 0.00454 0.00601 2.86856 X23 5.56959 0.00000 0.00000 -0.00384 -0.00322 5.56637 Y23 -3.93173 0.00001 0.00000 -0.00175 -0.00163 -3.93336 Z23 -2.33458 -0.00000 0.00000 0.00533 0.00718 -2.32741 X24 8.78532 -0.00001 0.00000 -0.00011 0.00025 8.78557 Y24 -0.97603 -0.00000 0.00000 -0.00029 0.00050 -0.97553 Z24 -0.65717 -0.00001 0.00000 -0.00434 -0.00320 -0.66037 X25 -3.00417 -0.00000 0.00000 -0.00055 -0.00030 -3.00447 Y25 2.40375 0.00000 0.00000 0.00086 0.00017 2.40392 Z25 -3.25040 0.00000 0.00000 0.00050 0.00016 -3.25024 X26 -6.07294 0.00000 0.00000 -0.00019 0.00003 -6.07291 Y26 0.33572 -0.00000 0.00000 -0.00078 -0.00057 0.33516 Z26 0.60810 0.00000 0.00000 0.00012 0.00025 0.60834 X27 -6.61074 -0.00000 0.00000 0.00029 0.00038 -6.61036 Y27 2.55668 -0.00000 0.00000 -0.00051 -0.00038 2.55630 Z27 0.43026 0.00000 0.00000 0.00197 0.00143 0.43169 X28 -10.29010 -0.00000 0.00000 -0.00066 -0.00032 -10.29042 Y28 -0.82189 -0.00000 0.00000 0.00101 0.00066 -0.82123 Z28 -0.42174 0.00000 0.00000 0.00002 0.00029 -0.42145 X29 -11.05145 0.00000 0.00000 -0.00016 0.00004 -11.05141 Y29 0.36530 -0.00000 0.00000 -0.00017 -0.00014 0.36517 Z29 1.07695 0.00000 0.00000 0.00121 0.00111 1.07806 X30 -10.21240 -0.00000 0.00000 -0.00073 -0.00039 -10.21279 Y30 0.29263 -0.00000 0.00000 0.00254 0.00170 0.29432 Z30 -2.15039 0.00000 0.00000 0.00100 0.00096 -2.14943 X31 -7.72809 0.00000 0.00000 -0.00069 -0.00033 -7.72843 Y31 -1.53212 -0.00000 0.00000 -0.00012 -0.00011 -1.53223 Z31 0.26074 0.00000 0.00000 -0.00104 -0.00045 0.26029 X32 -11.78803 -0.00000 0.00000 -0.00121 -0.00070 -11.78873 Y32 -3.22464 -0.00000 0.00000 0.00162 0.00108 -3.22356 Z32 -0.75691 0.00000 0.00000 -0.00186 -0.00096 -0.75787 X33 -11.82809 0.00000 0.00000 -0.00110 -0.00060 -11.82869 Y33 -4.31901 -0.00000 0.00000 0.00006 0.00001 -4.31900 Z33 0.98683 -0.00000 0.00000 -0.00283 -0.00163 0.98520 X34 -13.72685 -0.00000 0.00000 -0.00121 -0.00071 -13.72757 Y34 -2.75652 -0.00000 0.00000 0.00247 0.00166 -2.75486 Z34 -1.27183 0.00000 0.00000 -0.00107 -0.00040 -1.27223 X35 -10.98577 0.00000 0.00000 -0.00172 -0.00108 -10.98685 Y35 -4.39263 0.00000 0.00000 0.00280 0.00188 -4.39075 Z35 -2.25104 -0.00000 0.00000 -0.00306 -0.00180 -2.25284 Item Value Threshold Converged? Maximum Force 0.000290 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.007176 0.000060 NO RMS Displacement 0.001837 0.000040 NO Predicted change in Energy= 5.714564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021840 0.559292 1.530469 2 6 0 -0.589604 1.877268 0.858388 3 6 0 -0.031864 1.707120 -0.487595 4 6 0 -0.677437 0.746332 -1.395136 5 6 0 -1.074378 -0.576219 -0.718479 6 6 0 -1.824709 -0.357481 0.606231 7 1 0 -1.495391 2.482098 0.697251 8 1 0 0.081461 2.455453 1.490559 9 1 0 -0.127513 0.023903 1.849282 10 1 0 -1.591086 0.800249 2.426250 11 1 0 -0.071193 0.577562 -2.280127 12 1 0 -1.674305 -1.164733 -1.409989 13 1 0 -0.163781 -1.137762 -0.514983 14 1 0 -1.943469 -1.327975 1.085761 15 6 0 1.144545 2.419431 -0.868970 16 1 0 1.337722 2.451238 -1.936036 17 1 0 1.293992 3.364875 -0.362398 18 7 0 2.254684 0.248047 -0.865604 19 6 0 2.275780 1.407225 -0.205029 20 8 0 2.882394 1.822064 0.749308 21 16 0 3.276203 -0.917509 -0.462858 22 17 0 2.676135 -1.415390 1.517976 23 8 0 2.945595 -2.081445 -1.231612 24 8 0 4.649123 -0.516226 -0.349451 25 1 0 -1.589895 1.272101 -1.719951 26 6 0 -3.213648 0.177357 0.321921 27 8 0 -3.498052 1.352733 0.228441 28 6 0 -5.445455 -0.434575 -0.223021 29 1 0 -5.848155 0.193239 0.570486 30 1 0 -5.404375 0.155750 -1.137430 31 8 0 -4.089708 -0.810821 0.137740 32 6 0 -6.238328 -1.705837 -0.401049 33 1 0 -6.259474 -2.285519 0.521345 34 1 0 -7.264315 -1.457809 -0.673233 35 1 0 -5.813992 -2.323486 -1.192149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541292 0.000000 3 C 2.523914 1.466865 0.000000 4 C 2.951739 2.522915 1.470887 0.000000 5 C 2.519903 2.956537 2.520671 1.537716 0.000000 6 C 1.529473 2.565769 2.945052 2.557364 1.538083 7 H 2.148415 1.101015 2.036261 2.839016 3.396299 8 H 2.194150 1.088241 2.118003 3.438642 3.925156 9 H 1.090001 2.151827 2.881555 3.369060 2.801802 10 H 1.088359 2.149680 3.426963 3.929459 3.471451 11 H 3.927429 3.436315 2.119108 1.085921 2.185483 12 H 3.470485 3.946629 3.434525 2.155490 1.088323 13 H 2.792871 3.340340 2.848071 2.142037 1.089003 14 H 2.146844 3.486865 3.916821 3.472814 2.139098 15 C 3.729698 2.506986 1.427155 2.528978 3.730976 16 H 4.600397 3.442794 2.127783 2.694465 4.057853 17 H 4.100892 2.692810 2.126433 3.436545 4.611744 18 N 4.071074 3.703577 2.738629 3.020932 3.432741 19 C 3.821680 3.092283 2.344142 3.251865 3.926988 20 O 4.177063 3.474150 3.167971 4.292813 4.854091 21 S 4.962607 4.949841 4.222867 4.389622 4.371427 22 Cl 4.192200 4.684196 4.594088 4.940214 4.446603 23 O 5.508459 5.704133 4.875659 4.598851 4.323100 24 O 6.070474 5.884891 5.184013 5.573128 5.735698 25 H 3.375799 2.831014 2.033570 1.102051 2.164485 26 C 2.531894 3.172239 3.622050 3.115186 2.495353 27 O 2.907998 3.021761 3.557071 3.310528 3.239092 28 C 4.861160 5.485741 5.827849 5.049989 4.401348 29 H 4.934458 5.529122 6.102508 5.559307 5.004242 30 H 5.146566 5.488983 5.629646 4.770654 4.411369 31 O 3.637130 4.471675 4.816344 4.051916 3.143305 32 C 6.006107 6.806828 7.083499 6.158315 5.295581 33 H 6.045171 7.042004 7.466074 6.635070 5.598580 34 H 6.920512 7.617110 7.896808 6.983290 6.252565 35 H 6.219950 7.010368 7.083444 5.987418 5.073583 6 7 8 9 10 6 C 0.000000 7 H 2.860061 0.000000 8 H 3.511143 1.765364 0.000000 9 H 2.138014 3.039899 2.466736 0.000000 10 H 2.169651 2.413961 2.532317 1.754323 0.000000 11 H 3.504310 3.810561 4.215193 4.166740 4.950721 12 H 2.177021 4.215667 4.960004 3.798456 4.311010 13 H 2.150498 4.043029 4.122322 2.634488 3.800518 14 H 1.088995 3.855953 4.310282 2.389191 2.539768 15 C 4.324804 3.070217 2.588208 3.839997 4.578635 16 H 4.934876 3.868033 3.649625 4.729429 5.507560 17 H 4.951815 3.111721 2.393894 4.251388 4.762094 18 N 4.378859 4.636438 3.891920 3.618799 5.092266 19 C 4.537217 4.023827 2.964596 3.451027 4.716428 20 O 5.189192 4.427567 2.965781 3.674625 4.885516 21 S 5.241745 5.972545 5.039751 4.221082 5.915077 22 Cl 4.712541 5.767636 4.660097 3.168875 4.893178 23 O 5.394953 6.653480 6.016388 4.834086 6.501199 24 O 6.545917 6.916689 5.751526 5.286059 6.955417 25 H 2.849878 2.704790 3.808035 4.054132 4.172964 26 C 1.515268 2.899158 4.172911 3.446826 2.729268 27 O 2.422321 2.346466 3.952449 3.969061 2.961777 28 C 3.715294 4.995688 6.468031 5.725832 4.837312 29 H 4.061119 4.919502 6.412838 5.864276 4.683477 30 H 4.014694 4.904907 6.503027 6.064907 5.258932 31 O 2.356952 4.229285 5.467844 4.396035 3.751791 32 C 4.723633 6.421878 7.799632 6.737807 5.989236 33 H 4.836494 6.742226 7.976444 6.685641 5.911385 34 H 5.695354 7.119100 8.599770 7.713137 6.847711 35 H 4.797262 6.731551 8.049320 6.862694 6.378359 11 12 13 14 15 11 H 0.000000 12 H 2.522439 0.000000 13 H 2.463055 1.755975 0.000000 14 H 4.297172 2.515525 2.401219 0.000000 15 C 2.619516 4.591824 3.806658 5.234487 0.000000 16 H 2.369410 4.735428 4.141838 5.846360 1.084877 17 H 3.648359 5.515938 4.735200 5.882275 1.082965 18 N 2.742109 4.210613 2.809337 4.890415 2.438715 19 C 3.240780 4.865189 3.538995 5.191292 1.656826 20 O 4.410208 5.860634 4.431499 5.772773 2.448630 21 S 4.091792 5.046356 3.447422 5.460007 3.980460 22 Cl 5.093648 5.249965 3.503587 4.640602 4.769605 23 O 4.155805 4.713349 3.327509 5.462681 4.861397 24 O 5.215867 6.444458 4.855693 6.795663 4.601092 25 H 1.761430 2.457918 3.048474 3.841541 3.085077 26 C 4.099493 2.677741 3.425147 2.112541 5.043706 27 O 4.317078 3.513992 4.227601 3.215264 4.888340 28 C 5.842842 4.020398 5.336272 3.843824 7.210458 29 H 6.453447 4.815328 5.938174 4.222105 7.478356 30 H 5.470513 3.966281 5.433640 4.372858 6.934311 31 O 4.891027 2.890482 3.993224 2.402610 6.232607 32 C 6.839473 4.705429 6.102115 4.560614 8.470159 33 H 7.371587 5.099999 6.288784 4.456833 8.881950 34 H 7.646296 5.645964 7.109504 5.605561 9.261762 35 H 6.525297 4.304319 5.812863 4.600094 8.427392 16 17 18 19 20 16 H 0.000000 17 H 1.820159 0.000000 18 N 2.615472 3.300115 0.000000 19 C 2.228520 2.195692 1.334353 0.000000 20 O 3.161161 2.477736 2.340831 1.204504 0.000000 21 S 4.156491 4.719965 1.601320 2.543956 3.021539 22 Cl 5.354657 5.319497 2.937021 3.331093 3.333842 23 O 4.860729 5.757233 2.457204 3.697749 4.377833 24 O 4.721066 5.130304 2.565904 3.058313 3.129889 25 H 3.163542 3.813064 4.069323 4.154117 5.138197 26 C 5.566317 5.563037 5.596237 5.650139 6.328464 27 O 5.410766 5.230821 5.959131 5.790337 6.418853 28 C 7.567948 7.737919 7.756999 7.937885 8.682795 29 H 7.938390 7.870184 8.229298 8.250666 8.882991 30 H 7.166792 7.467749 7.664437 7.837113 8.660654 31 O 6.663225 6.831603 6.509932 6.749567 7.477721 32 C 8.776901 9.080168 8.727240 9.067503 9.846674 33 H 9.284017 9.474323 8.990744 9.328158 10.024867 34 H 9.532595 9.828505 9.672553 9.972013 10.758108 35 H 8.631243 9.141628 8.474841 8.963091 9.827612 21 22 23 24 25 21 S 0.000000 22 Cl 2.128772 0.000000 23 O 1.433538 2.841913 0.000000 24 O 1.434851 2.861549 2.475909 0.000000 25 H 5.482116 5.992144 5.661751 6.633380 0.000000 26 C 6.628181 6.217470 6.741804 7.921803 2.829184 27 O 7.177913 6.888105 7.446202 8.378749 2.728332 28 C 8.738311 8.363809 8.610410 10.095700 4.474247 29 H 9.249619 8.726335 9.260225 10.561366 4.954071 30 H 8.772649 8.649526 8.644993 10.106695 4.016942 31 O 7.391126 6.931608 7.279086 8.757357 3.746818 32 C 9.547334 9.123303 9.229050 10.952371 5.675874 33 H 9.683452 9.033023 9.372716 11.085404 6.283712 34 H 10.556453 10.179181 10.244167 11.954974 6.383343 35 H 9.227148 8.958329 8.763019 10.651436 5.572236 26 27 28 29 30 26 C 0.000000 27 O 1.212903 0.000000 28 C 2.377475 2.681542 0.000000 29 H 2.646254 2.642802 1.089023 0.000000 30 H 2.632386 2.632953 1.089181 1.765028 0.000000 31 O 1.333378 2.244827 1.452501 2.070637 2.070910 32 C 3.635628 4.154542 1.508790 2.168549 2.168696 33 H 3.922063 4.576912 2.154693 2.513133 3.072869 34 H 4.480178 4.785071 2.134935 2.505655 2.505679 35 H 3.912596 4.571240 2.154765 3.072776 2.513442 31 32 33 34 35 31 O 0.000000 32 C 2.389124 0.000000 33 H 2.651372 1.089627 0.000000 34 H 3.339820 1.090069 1.766868 0.000000 35 H 2.651398 1.089675 1.770864 1.766948 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021539 0.557211 1.530699 2 6 0 -0.589161 1.875770 0.859855 3 6 0 -0.032096 1.706899 -0.486568 4 6 0 -0.678413 0.747320 -1.394858 5 6 0 -1.075495 -0.575832 -0.719460 6 6 0 -1.825145 -0.358281 0.605832 7 1 0 -1.494815 2.481085 0.699792 8 1 0 0.082391 2.453038 1.492348 9 1 0 -0.127249 0.021170 1.848518 10 1 0 -1.590292 0.797387 2.427002 11 1 0 -0.072633 0.579307 -2.280310 12 1 0 -1.675940 -1.163388 -1.411335 13 1 0 -0.164997 -1.137906 -0.516993 14 1 0 -1.944016 -1.329256 1.084359 15 6 0 1.144381 2.419223 -0.867707 16 1 0 1.337080 2.452126 -1.934826 17 1 0 1.294383 3.364064 -0.360174 18 7 0 2.253780 0.247458 -0.867213 19 6 0 2.275574 1.405909 -0.205387 20 8 0 2.882768 1.819502 0.749123 21 16 0 3.275085 -0.918884 -0.466206 22 17 0 2.675755 -1.418716 1.514360 23 8 0 2.943728 -2.081869 -1.236075 24 8 0 4.648194 -0.518193 -0.352992 25 1 0 -1.590840 1.273753 -1.718683 26 6 0 -3.214031 0.177339 0.322741 27 8 0 -3.498077 1.352914 0.230672 28 6 0 -5.446297 -0.433237 -0.221844 29 1 0 -5.848418 0.193849 0.572531 30 1 0 -5.405434 0.158069 -1.135628 31 8 0 -4.090513 -0.810338 0.137886 32 6 0 -6.239685 -1.704034 -0.400892 33 1 0 -6.260606 -2.284713 0.520880 34 1 0 -7.265711 -1.455361 -0.672335 35 1 0 -5.815922 -2.320966 -1.192859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6391312 0.1530125 0.1408484 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.3735097355 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.2966197209 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41044 LenP2D= 84457. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000094 0.000026 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20877132. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2618 2442. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 1948 1119. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171855 A.U. after 12 cycles NFock= 12 Conv=0.37D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25317063D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41044 LenP2D= 84457. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000355 -0.000003590 -0.000003930 2 6 0.000001864 -0.000003756 0.000001777 3 6 -0.000271124 0.000173768 0.000051994 4 6 -0.000006574 0.000006730 -0.000003837 5 6 -0.000000526 -0.000001027 -0.000003553 6 6 -0.000003079 -0.000000934 0.000011398 7 1 -0.000000721 -0.000001315 0.000003594 8 1 0.000000788 -0.000002382 0.000003192 9 1 0.000001999 -0.000002538 -0.000001107 10 1 0.000000973 -0.000004714 0.000000584 11 1 -0.000001960 0.000003581 -0.000000275 12 1 -0.000001164 0.000002600 -0.000001236 13 1 -0.000000539 0.000002666 -0.000003702 14 1 0.000002861 -0.000002148 -0.000003944 15 6 -0.000089728 0.000079872 -0.000049300 16 1 -0.000002206 0.000004985 0.000002482 17 1 0.000000007 0.000000789 0.000004252 18 7 0.000273784 -0.000161240 -0.000050318 19 6 0.000095394 -0.000073952 0.000065281 20 8 -0.000011735 -0.000008968 -0.000017464 21 16 0.000016505 -0.000010780 -0.000003933 22 17 0.000002758 -0.000001649 -0.000009005 23 8 0.000004506 0.000020057 0.000001707 24 8 -0.000018186 -0.000004726 -0.000010073 25 1 -0.000000997 0.000001281 0.000001880 26 6 0.000004108 0.000000227 0.000003584 27 8 -0.000000310 -0.000003963 0.000002093 28 6 -0.000001326 -0.000001369 0.000000571 29 1 0.000000223 -0.000003497 0.000002430 30 1 -0.000000901 -0.000000811 0.000004211 31 8 0.000003497 -0.000000175 0.000000179 32 6 -0.000000054 -0.000000912 0.000000703 33 1 0.000001416 -0.000001853 -0.000001681 34 1 0.000000155 -0.000001471 0.000001669 35 1 -0.000000065 0.000001211 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273784 RMS 0.000048611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 ITU= 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00117 0.00147 0.00208 0.00295 0.00370 Eigenvalues --- 0.00433 0.00582 0.00679 0.00833 0.01019 Eigenvalues --- 0.01155 0.01247 0.01846 0.02233 0.02386 Eigenvalues --- 0.02655 0.02943 0.03154 0.03643 0.04233 Eigenvalues --- 0.04490 0.04757 0.04838 0.05067 0.05198 Eigenvalues --- 0.05255 0.05544 0.05702 0.05773 0.05929 Eigenvalues --- 0.06271 0.06446 0.06583 0.06847 0.07631 Eigenvalues --- 0.08215 0.08416 0.09006 0.09899 0.10747 Eigenvalues --- 0.11068 0.11275 0.11490 0.12202 0.12460 Eigenvalues --- 0.13234 0.13617 0.14558 0.14731 0.15539 Eigenvalues --- 0.16230 0.17101 0.17685 0.18576 0.19578 Eigenvalues --- 0.24285 0.25658 0.26730 0.27330 0.28869 Eigenvalues --- 0.29514 0.31132 0.35675 0.37591 0.40480 Eigenvalues --- 0.43512 0.44219 0.46913 0.52214 0.56845 Eigenvalues --- 0.60556 0.61310 0.63583 0.66975 0.68924 Eigenvalues --- 0.74570 0.74990 0.76218 0.77724 0.78041 Eigenvalues --- 0.81917 0.84157 0.85515 0.86720 0.88096 Eigenvalues --- 0.88554 0.90259 0.90639 0.95684 0.99380 Eigenvalues --- 1.07297 1.53161 1.55301 1.61863 Eigenvectors required to have negative eigenvalues: Y22 Z23 X22 X23 X20 1 0.26069 0.26026 0.25698 -0.25327 0.24544 Z22 Z24 Y10 Y9 Z20 1 0.22916 -0.22828 -0.21296 -0.20990 -0.20931 RFO step: Lambda0=1.291850326D-05 Lambda=-5.42698937D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.063 B after Tr= 0.000266 0.000426 0.000484 Rot= 1.000000 0.000143 0.000022 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93100 0.00000 0.00000 0.00055 0.00062 -1.93038 Y1 1.05691 -0.00000 0.00000 -0.00335 -0.00222 1.05469 Z1 2.89217 -0.00000 0.00000 -0.00043 -0.00034 2.89183 X2 -1.11419 0.00000 0.00000 0.00075 0.00072 -1.11347 Y2 3.54752 -0.00000 0.00000 -0.00270 -0.00188 3.54564 Z2 1.62212 0.00000 0.00000 0.00099 0.00041 1.62252 X3 -0.06021 -0.00027 0.00000 -0.00018 -0.00008 -0.06029 Y3 3.22599 0.00017 0.00000 -0.00107 -0.00091 3.22508 Z3 -0.92142 0.00005 0.00000 0.00043 -0.00001 -0.92143 X4 -1.28017 -0.00001 0.00000 -0.00068 -0.00039 -1.28056 Y4 1.41036 0.00001 0.00000 0.00007 -0.00035 1.41002 Z4 -2.63643 -0.00000 0.00000 -0.00034 -0.00031 -2.63674 X5 -2.03028 -0.00000 0.00000 -0.00104 -0.00065 -2.03093 Y5 -1.08890 -0.00000 0.00000 -0.00055 -0.00064 -1.08953 Z5 -1.35773 -0.00000 0.00000 -0.00182 -0.00111 -1.35884 X6 -3.44820 -0.00000 0.00000 -0.00031 -0.00006 -3.44826 Y6 -0.67554 -0.00000 0.00000 -0.00182 -0.00129 -0.67683 Z6 1.14561 0.00001 0.00000 -0.00120 -0.00067 1.14494 X7 -2.82588 -0.00000 0.00000 0.00088 0.00079 -2.82509 Y7 4.69049 -0.00000 0.00000 -0.00214 -0.00151 4.68897 Z7 1.31761 0.00000 0.00000 0.00225 0.00126 1.31888 X8 0.15394 0.00000 0.00000 0.00128 0.00112 0.15506 Y8 4.64013 -0.00000 0.00000 -0.00368 -0.00244 4.63769 Z8 2.81675 0.00000 0.00000 0.00133 0.00050 2.81725 X9 -0.24097 0.00000 0.00000 0.00047 0.00058 -0.24038 Y9 0.04517 -0.00000 0.00000 -0.00412 -0.00271 0.04246 Z9 3.49464 -0.00000 0.00000 -0.00153 -0.00107 3.49357 X10 -3.00672 0.00000 0.00000 0.00108 0.00104 -3.00567 Y10 1.51225 -0.00000 0.00000 -0.00422 -0.00267 1.50958 Z10 4.58495 0.00000 0.00000 0.00014 0.00006 4.58501 X11 -0.13454 -0.00000 0.00000 -0.00103 -0.00064 -0.13518 Y11 1.09143 0.00000 0.00000 0.00093 0.00011 1.09154 Z11 -4.30882 -0.00000 0.00000 -0.00075 -0.00058 -4.30940 X12 -3.16398 -0.00000 0.00000 -0.00168 -0.00115 -3.16513 Y12 -2.20103 0.00000 0.00000 0.00061 0.00007 -2.20095 Z12 -2.66449 -0.00000 0.00000 -0.00226 -0.00128 -2.66578 X13 -0.30950 -0.00000 0.00000 -0.00118 -0.00074 -0.31024 Y13 -2.15006 0.00000 0.00000 -0.00120 -0.00107 -2.15113 Z13 -0.97318 -0.00000 0.00000 -0.00299 -0.00190 -0.97508 X14 -3.67262 0.00000 0.00000 -0.00057 -0.00024 -3.67286 Y14 -2.50951 -0.00000 0.00000 -0.00236 -0.00158 -2.51109 Z14 2.05179 -0.00000 0.00000 -0.00235 -0.00131 2.05049 X15 2.16288 -0.00009 0.00000 -0.00061 -0.00056 2.16231 Y15 4.57206 0.00008 0.00000 -0.00007 0.00003 4.57209 Z15 -1.64212 -0.00005 0.00000 0.00031 -0.00042 -1.64253 X16 2.52793 -0.00000 0.00000 -0.00158 -0.00145 2.52648 Y16 4.63217 0.00000 0.00000 0.00097 0.00051 4.63268 Z16 -3.65858 0.00000 0.00000 0.00014 -0.00059 -3.65917 X17 2.44529 0.00000 0.00000 -0.00143 -0.00154 2.44375 Y17 6.35869 0.00000 0.00000 -0.00008 0.00030 6.35900 Z17 -0.68483 0.00000 0.00000 0.00061 -0.00062 -0.68546 X18 4.26074 0.00027 0.00000 -0.00141 -0.00110 4.25963 Y18 0.46874 -0.00016 0.00000 -0.00043 -0.00020 0.46854 Z18 -1.63575 -0.00005 0.00000 0.00148 0.00202 -1.63374 X19 4.30060 0.00010 0.00000 0.00089 0.00100 4.30160 Y19 2.65927 -0.00007 0.00000 0.00125 0.00184 2.66111 Z19 -0.38745 0.00007 0.00000 -0.00125 -0.00134 -0.38879 X20 5.44694 -0.00001 0.00000 0.00415 0.00413 5.45107 Y20 3.44320 -0.00001 0.00000 0.00290 0.00408 3.44728 Z20 1.41599 -0.00002 0.00000 -0.00400 -0.00426 1.41173 X21 6.19113 0.00002 0.00000 -0.00073 -0.00032 6.19081 Y21 -1.73384 -0.00001 0.00000 0.00011 0.00068 -1.73316 Z21 -0.87468 -0.00000 0.00000 0.00126 0.00251 -0.87216 X22 5.05716 0.00000 0.00000 0.00561 0.00592 5.06308 Y22 -2.67470 -0.00000 0.00000 0.00543 0.00700 -2.66770 Z22 2.86856 -0.00001 0.00000 0.00454 0.00601 2.87457 X23 5.56637 0.00000 0.00000 -0.00385 -0.00323 5.56314 Y23 -3.93336 0.00002 0.00000 -0.00174 -0.00162 -3.93498 Z23 -2.32741 0.00000 0.00000 0.00533 0.00718 -2.32022 X24 8.78557 -0.00002 0.00000 -0.00012 0.00024 8.78581 Y24 -0.97553 -0.00000 0.00000 -0.00030 0.00050 -0.97503 Z24 -0.66037 -0.00001 0.00000 -0.00432 -0.00317 -0.66354 X25 -3.00447 -0.00000 0.00000 -0.00054 -0.00029 -3.00475 Y25 2.40392 0.00000 0.00000 0.00088 0.00018 2.40411 Z25 -3.25024 0.00000 0.00000 0.00049 0.00015 -3.25008 X26 -6.07291 0.00000 0.00000 -0.00018 0.00003 -6.07288 Y26 0.33516 0.00000 0.00000 -0.00079 -0.00057 0.33458 Z26 0.60834 0.00000 0.00000 0.00010 0.00022 0.60857 X27 -6.61036 -0.00000 0.00000 0.00031 0.00039 -6.60997 Y27 2.55630 -0.00000 0.00000 -0.00052 -0.00039 2.55591 Z27 0.43169 0.00000 0.00000 0.00193 0.00139 0.43308 X28 -10.29042 -0.00000 0.00000 -0.00066 -0.00033 -10.29074 Y28 -0.82123 -0.00000 0.00000 0.00101 0.00066 -0.82057 Z28 -0.42145 0.00000 0.00000 0.00003 0.00030 -0.42115 X29 -11.05141 0.00000 0.00000 -0.00015 0.00004 -11.05137 Y29 0.36517 -0.00000 0.00000 -0.00015 -0.00012 0.36505 Z29 1.07806 0.00000 0.00000 0.00121 0.00110 1.07916 X30 -10.21279 -0.00000 0.00000 -0.00073 -0.00039 -10.21318 Y30 0.29432 -0.00000 0.00000 0.00251 0.00167 0.29600 Z30 -2.14943 0.00000 0.00000 0.00099 0.00094 -2.14849 X31 -7.72843 0.00000 0.00000 -0.00069 -0.00034 -7.72877 Y31 -1.53223 -0.00000 0.00000 -0.00012 -0.00011 -1.53234 Z31 0.26029 0.00000 0.00000 -0.00103 -0.00045 0.25984 X32 -11.78873 -0.00000 0.00000 -0.00122 -0.00071 -11.78945 Y32 -3.22356 -0.00000 0.00000 0.00162 0.00107 -3.22249 Z32 -0.75787 0.00000 0.00000 -0.00182 -0.00093 -0.75880 X33 -11.82869 0.00000 0.00000 -0.00111 -0.00061 -11.82930 Y33 -4.31900 -0.00000 0.00000 0.00007 0.00003 -4.31897 Z33 0.98520 -0.00000 0.00000 -0.00278 -0.00158 0.98362 X34 -13.72757 0.00000 0.00000 -0.00122 -0.00072 -13.72829 Y34 -2.75486 -0.00000 0.00000 0.00247 0.00166 -2.75320 Z34 -1.27223 0.00000 0.00000 -0.00103 -0.00036 -1.27259 X35 -10.98685 -0.00000 0.00000 -0.00174 -0.00110 -10.98795 Y35 -4.39075 0.00000 0.00000 0.00278 0.00186 -4.38889 Z35 -2.25284 -0.00000 0.00000 -0.00301 -0.00175 -2.25459 Item Value Threshold Converged? Maximum Force 0.000274 0.000015 NO RMS Force 0.000049 0.000010 NO Maximum Displacement 0.007185 0.000060 NO RMS Displacement 0.001837 0.000040 NO Predicted change in Energy= 5.555508D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021513 0.558119 1.530291 2 6 0 -0.589224 1.876271 0.858603 3 6 0 -0.031907 1.706640 -0.487599 4 6 0 -0.677641 0.746150 -1.395302 5 6 0 -1.074721 -0.576557 -0.719069 6 6 0 -1.824739 -0.358162 0.605877 7 1 0 -1.494974 2.481298 0.697920 8 1 0 0.082056 2.454161 1.490822 9 1 0 -0.127205 0.022470 1.848715 10 1 0 -1.590533 0.798837 2.426280 11 1 0 -0.071532 0.577620 -2.280435 12 1 0 -1.674916 -1.164693 -1.410669 13 1 0 -0.164172 -1.138328 -0.515988 14 1 0 -1.943596 -1.328811 1.085070 15 6 0 1.144246 2.419446 -0.869192 16 1 0 1.336957 2.451510 -1.936349 17 1 0 1.293179 3.365036 -0.362728 18 7 0 2.254100 0.247940 -0.864536 19 6 0 2.276311 1.408200 -0.205738 20 8 0 2.884582 1.824223 0.747053 21 16 0 3.276035 -0.917148 -0.461528 22 17 0 2.679266 -1.411685 1.521157 23 8 0 2.943884 -2.082303 -1.227810 24 8 0 4.649248 -0.515963 -0.351130 25 1 0 -1.590047 1.272198 -1.719870 26 6 0 -3.213631 0.177054 0.322039 27 8 0 -3.497846 1.352528 0.229176 28 6 0 -5.445628 -0.434225 -0.222865 29 1 0 -5.848131 0.193177 0.571069 30 1 0 -5.404583 0.156636 -1.136930 31 8 0 -4.089886 -0.810880 0.137501 32 6 0 -6.238706 -1.705269 -0.401539 33 1 0 -6.259798 -2.285503 0.520509 34 1 0 -7.264698 -1.456932 -0.673424 35 1 0 -5.814574 -2.322502 -1.193075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541286 0.000000 3 C 2.523945 1.466846 0.000000 4 C 2.951728 2.522911 1.470864 0.000000 5 C 2.519908 2.956538 2.520719 1.537699 0.000000 6 C 1.529472 2.565747 2.945054 2.557353 1.538084 7 H 2.148400 1.101027 2.036202 2.839076 3.396313 8 H 2.194174 1.088244 2.118000 3.438627 3.925176 9 H 1.090000 2.151828 2.881644 3.369027 2.801808 10 H 1.088359 2.149673 3.426969 3.929458 3.471454 11 H 3.927401 3.436285 2.119084 1.085923 2.185492 12 H 3.470485 3.946617 3.434544 2.155485 1.088324 13 H 2.792889 3.340356 2.848182 2.141985 1.089004 14 H 2.146849 3.486855 3.916861 3.472801 2.139099 15 C 3.729956 2.507037 1.427250 2.529029 3.731271 16 H 4.600533 3.442794 2.127792 2.694363 4.057974 17 H 4.101232 2.692863 2.126434 3.436409 4.611950 18 N 4.069527 3.702049 2.737830 3.020767 3.432493 19 C 3.822575 3.092443 2.344436 3.252569 3.928381 20 O 4.180199 3.475987 3.169243 4.294341 4.856886 21 S 4.961117 4.948350 4.222253 4.389767 4.371660 22 Cl 4.192372 4.683232 4.594508 4.942754 4.450671 23 O 5.504846 5.701428 4.874354 4.598222 4.321490 24 O 6.070497 5.884542 5.183801 5.573058 5.736103 25 H 3.375897 2.831090 2.033478 1.102068 2.164499 26 C 2.531889 3.172183 3.621949 3.115184 2.495350 27 O 2.907956 3.021682 3.556950 3.310616 3.239146 28 C 4.861182 5.485674 5.827672 5.049910 4.401284 29 H 4.934524 5.529158 6.102444 5.559349 5.004237 30 H 5.146509 5.488805 5.629369 4.770562 4.411336 31 O 3.637160 4.471622 4.816208 4.051820 3.143221 32 C 6.006163 6.806764 7.083282 6.158121 5.295428 33 H 6.045285 7.042022 7.465930 6.634887 5.598399 34 H 6.920559 7.617040 7.896581 6.983122 6.252436 35 H 6.219979 7.010233 7.083144 5.987119 5.073383 6 7 8 9 10 6 C 0.000000 7 H 2.860026 0.000000 8 H 3.511148 1.765349 0.000000 9 H 2.138024 3.039894 2.466780 0.000000 10 H 2.169647 2.413925 2.532338 1.754325 0.000000 11 H 3.504314 3.810613 4.215136 4.166674 4.950704 12 H 2.177016 4.215658 4.960011 3.798467 4.311004 13 H 2.150517 4.043056 4.122366 2.634509 3.800534 14 H 1.088996 3.855914 4.310311 2.389223 2.539761 15 C 4.325021 3.070041 2.588265 3.840456 4.578813 16 H 4.934926 3.867829 3.649697 4.729770 5.507637 17 H 4.951950 3.111232 2.394192 4.252143 4.762325 18 N 4.377945 4.635161 3.890103 3.617069 5.090596 19 C 4.538432 4.023771 2.964305 3.452234 4.717131 20 O 5.192344 4.428846 2.967181 3.678429 4.888545 21 S 5.241155 5.971288 5.037747 4.219260 5.913335 22 Cl 4.715263 5.766916 4.657380 3.168655 4.892529 23 O 5.392108 6.651192 6.013362 4.829769 6.497252 24 O 6.546241 6.916325 5.750971 5.286184 6.955399 25 H 2.849956 2.704934 3.808084 4.054198 4.173084 26 C 1.515270 2.899069 4.172868 3.446833 2.729266 27 O 2.422324 2.346345 3.952347 3.969027 2.961703 28 C 3.715298 4.995576 6.467982 5.725873 4.837372 29 H 4.061142 4.919508 6.412887 5.864342 4.683565 30 H 4.014683 4.904668 6.502839 6.064882 5.258885 31 O 2.356952 4.229193 5.467822 4.396085 3.751862 32 C 4.723631 6.421771 7.799611 6.737890 5.989376 33 H 4.836495 6.742211 7.976531 6.685773 5.911612 34 H 5.695355 7.118985 8.599733 7.713210 6.847832 35 H 4.797254 6.731367 8.049228 6.862765 6.378481 11 12 13 14 15 11 H 0.000000 12 H 2.522496 0.000000 13 H 2.462993 1.755989 0.000000 14 H 4.297176 2.515519 2.401254 0.000000 15 C 2.619551 4.592050 3.807160 5.234819 0.000000 16 H 2.369324 4.735466 4.142192 5.846522 1.084892 17 H 3.648249 5.515996 4.735784 5.882603 1.082971 18 N 2.742631 4.210815 2.809140 4.889556 2.438695 19 C 3.241388 4.866603 3.540765 5.192786 1.656611 20 O 4.411158 5.863310 4.434736 5.776433 2.448531 21 S 4.092549 5.047184 3.447740 5.459485 3.980398 22 Cl 5.096698 5.255046 3.508536 4.644124 4.769446 23 O 4.156434 4.712617 3.325326 5.459361 4.861383 24 O 5.215737 6.445039 4.856288 6.796248 4.601092 25 H 1.761408 2.457895 3.048456 3.841605 3.084832 26 C 4.099525 2.677724 3.425160 2.112542 5.043654 27 O 4.317204 3.514053 4.227649 3.215249 4.888122 28 C 5.842801 4.020290 5.336240 3.843853 7.210244 29 H 6.453524 4.815270 5.938181 4.222090 7.478233 30 H 5.470490 3.966265 5.433637 4.372902 6.933914 31 O 4.890963 2.890346 3.993182 2.402645 6.232542 32 C 6.839288 4.705183 6.102007 4.560669 8.469944 33 H 7.371390 5.099687 6.288640 4.456859 8.881874 34 H 7.646144 5.645759 7.109414 5.605608 9.261478 35 H 6.524997 4.304026 5.812724 4.600200 8.427108 16 17 18 19 20 16 H 0.000000 17 H 1.820091 0.000000 18 N 2.616420 3.300223 0.000000 19 C 2.228429 2.195542 1.334433 0.000000 20 O 3.160582 2.477556 2.340811 1.204525 0.000000 21 S 4.157280 4.720019 1.601311 2.544036 3.021427 22 Cl 5.355410 5.318583 2.937116 3.331109 3.333540 23 O 4.862067 5.757317 2.457194 3.697823 4.377733 24 O 4.721238 5.130837 2.565905 3.058492 3.129940 25 H 3.163067 3.812452 4.069173 4.154493 5.139333 26 C 5.566086 5.562685 5.595451 5.650993 6.331035 27 O 5.410414 5.230148 5.958289 5.790780 6.420754 28 C 7.567493 7.737277 7.756475 7.938713 8.685259 29 H 7.938055 7.869624 8.228616 8.251441 8.885470 30 H 7.166162 7.466809 7.664070 7.837708 8.662592 31 O 6.662933 6.831244 6.509328 6.750600 7.480544 32 C 8.776396 9.079581 8.726806 9.068491 9.849415 33 H 9.283648 9.473972 8.990169 9.329310 10.028004 34 H 9.532018 9.827775 9.672158 9.972891 10.760652 35 H 8.630646 9.140991 8.474586 8.964117 9.830298 21 22 23 24 25 21 S 0.000000 22 Cl 2.128789 0.000000 23 O 1.433561 2.841931 0.000000 24 O 1.434870 2.861574 2.475935 0.000000 25 H 5.482282 5.994540 5.661389 6.633232 0.000000 26 C 6.627746 6.219985 6.739564 7.922013 2.829268 27 O 7.177323 6.889615 7.444243 8.378732 2.728539 28 C 8.738282 8.367254 8.608716 10.096022 4.474193 29 H 9.249297 8.728961 9.258149 10.561643 4.954187 30 H 8.772817 8.652958 8.643958 10.106898 4.016838 31 O 7.391003 6.935193 7.276986 8.757751 3.746764 32 C 9.547514 9.127606 9.227396 10.952832 5.675679 33 H 9.683434 9.037241 9.370468 11.085951 6.283558 34 H 10.556672 10.183352 10.242733 11.955393 6.383170 35 H 9.227641 8.963368 8.761820 10.651950 5.571895 26 27 28 29 30 26 C 0.000000 27 O 1.212906 0.000000 28 C 2.377476 2.681545 0.000000 29 H 2.646294 2.642883 1.089024 0.000000 30 H 2.632353 2.632879 1.089182 1.765031 0.000000 31 O 1.333376 2.244828 1.452504 2.070637 2.070915 32 C 3.635627 4.154545 1.508791 2.168551 2.168697 33 H 3.922080 4.576956 2.154694 2.513141 3.072871 34 H 4.480179 4.785073 2.134935 2.505650 2.505687 35 H 3.912577 4.571201 2.154767 3.072780 2.513438 31 32 33 34 35 31 O 0.000000 32 C 2.389126 0.000000 33 H 2.651362 1.089629 0.000000 34 H 3.339822 1.090070 1.766870 0.000000 35 H 2.651411 1.089676 1.770866 1.766950 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021058 0.554985 1.530638 2 6 0 -0.588553 1.874017 0.860819 3 6 0 -0.032250 1.706312 -0.486044 4 6 0 -0.679103 0.747646 -1.394879 5 6 0 -1.076397 -0.575966 -0.720545 6 6 0 -1.825390 -0.359364 0.605274 7 1 0 -1.494103 2.479771 0.701754 8 1 0 0.083459 2.450523 1.493523 9 1 0 -0.126806 0.018354 1.847565 10 1 0 -1.589337 0.794523 2.427414 11 1 0 -0.073690 0.580260 -2.280704 12 1 0 -1.677370 -1.162657 -1.412697 13 1 0 -0.165997 -1.138538 -0.519016 14 1 0 -1.944416 -1.330738 1.082954 15 6 0 1.144006 2.419140 -0.867276 16 1 0 1.335999 2.452859 -1.934512 17 1 0 1.293773 3.363820 -0.359363 18 7 0 2.252747 0.247061 -0.866952 19 6 0 2.276007 1.406225 -0.206265 20 8 0 2.885148 1.820370 0.746789 21 16 0 3.274359 -0.919212 -0.466563 22 17 0 2.678701 -1.416700 1.515718 23 8 0 2.941082 -2.082936 -1.234529 24 8 0 4.647854 -0.518914 -0.356453 25 1 0 -1.591461 1.274694 -1.717952 26 6 0 -3.214202 0.177031 0.323273 27 8 0 -3.497876 1.352801 0.232537 28 6 0 -5.446888 -0.432207 -0.221095 29 1 0 -5.848522 0.194096 0.574145 30 1 0 -5.406169 0.160133 -1.134217 31 8 0 -4.091092 -0.810150 0.137717 32 6 0 -6.240742 -1.702549 -0.401311 33 1 0 -6.261497 -2.284286 0.519798 34 1 0 -7.266793 -1.453239 -0.672080 35 1 0 -5.817473 -2.318698 -1.194152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6392621 0.1529775 0.1408338 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.3266790715 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.2497931940 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41048 LenP2D= 84463. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000094 0.000027 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 2621 2445. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1970 217. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171822 A.U. after 12 cycles NFock= 12 Conv=0.37D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25295008D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41048 LenP2D= 84463. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000551 -0.000003963 -0.000003655 2 6 0.000002058 -0.000003760 0.000001293 3 6 -0.000255212 0.000162622 0.000049372 4 6 -0.000006541 0.000006650 -0.000003481 5 6 -0.000000890 -0.000001041 -0.000003444 6 6 -0.000002927 -0.000000912 0.000010753 7 1 -0.000000102 -0.000001889 0.000003653 8 1 0.000000681 -0.000002589 0.000002687 9 1 0.000001747 -0.000002022 -0.000001436 10 1 0.000001041 -0.000004678 0.000000275 11 1 -0.000002036 0.000003502 0.000000017 12 1 -0.000000980 0.000002960 -0.000000802 13 1 -0.000000691 0.000002881 -0.000003814 14 1 0.000002573 -0.000001572 -0.000003915 15 6 -0.000081678 0.000074718 -0.000045250 16 1 -0.000002321 0.000004802 0.000003124 17 1 -0.000000041 0.000000559 0.000004146 18 7 0.000258331 -0.000144121 -0.000041175 19 6 0.000096131 -0.000066327 0.000071884 20 8 -0.000021660 -0.000016945 -0.000033338 21 16 0.000026424 -0.000018149 -0.000009717 22 17 0.000004477 -0.000000973 -0.000014732 23 8 0.000010258 0.000034225 0.000012303 24 8 -0.000035629 -0.000011721 -0.000010918 25 1 -0.000000731 0.000001084 0.000001997 26 6 0.000003602 0.000001395 0.000003536 27 8 0.000000299 -0.000006422 0.000002576 28 6 -0.000001444 -0.000001360 0.000000594 29 1 0.000000444 -0.000004077 0.000001680 30 1 -0.000000795 -0.000001346 0.000004923 31 8 0.000003316 0.000000733 0.000000067 32 6 0.000000184 -0.000001147 0.000000927 33 1 0.000001331 -0.000001260 -0.000002473 34 1 0.000000514 -0.000001653 0.000001838 35 1 -0.000000285 0.000001796 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258331 RMS 0.000046101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 4 ITU= 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00117 0.00147 0.00208 0.00295 0.00370 Eigenvalues --- 0.00433 0.00582 0.00678 0.00833 0.01019 Eigenvalues --- 0.01155 0.01247 0.01846 0.02233 0.02386 Eigenvalues --- 0.02655 0.02943 0.03154 0.03643 0.04233 Eigenvalues --- 0.04490 0.04757 0.04838 0.05067 0.05198 Eigenvalues --- 0.05255 0.05544 0.05702 0.05773 0.05929 Eigenvalues --- 0.06271 0.06446 0.06583 0.06847 0.07631 Eigenvalues --- 0.08215 0.08416 0.09006 0.09899 0.10747 Eigenvalues --- 0.11067 0.11275 0.11490 0.12203 0.12460 Eigenvalues --- 0.13234 0.13617 0.14558 0.14731 0.15539 Eigenvalues --- 0.16230 0.17102 0.17685 0.18576 0.19578 Eigenvalues --- 0.24285 0.25658 0.26730 0.27330 0.28869 Eigenvalues --- 0.29514 0.31131 0.35675 0.37591 0.40480 Eigenvalues --- 0.43511 0.44220 0.46913 0.52214 0.56846 Eigenvalues --- 0.60556 0.61310 0.63583 0.66975 0.68924 Eigenvalues --- 0.74570 0.74991 0.76218 0.77724 0.78041 Eigenvalues --- 0.81917 0.84157 0.85515 0.86720 0.88095 Eigenvalues --- 0.88554 0.90259 0.90639 0.95684 0.99380 Eigenvalues --- 1.07296 1.53161 1.55300 1.61864 Eigenvectors required to have negative eigenvalues: Y22 Z23 X22 X23 X20 1 0.26069 0.26025 0.25698 -0.25327 0.24544 Z22 Z24 Y10 Y9 Z20 1 0.22915 -0.22828 -0.21297 -0.20990 -0.20931 RFO step: Lambda0=1.168235823D-05 Lambda=-4.78659299D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.066 B after Tr= 0.000265 0.000427 0.000486 Rot= 1.000000 0.000144 0.000023 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.93038 0.00000 0.00000 0.00055 0.00061 -1.92977 Y1 1.05469 -0.00000 0.00000 -0.00338 -0.00224 1.05245 Z1 2.89183 -0.00000 0.00000 -0.00046 -0.00036 2.89147 X2 -1.11347 0.00000 0.00000 0.00075 0.00072 -1.11275 Y2 3.54564 -0.00000 0.00000 -0.00272 -0.00190 3.54374 Z2 1.62252 0.00000 0.00000 0.00098 0.00040 1.62293 X3 -0.06029 -0.00026 0.00000 -0.00017 -0.00007 -0.06036 Y3 3.22508 0.00016 0.00000 -0.00106 -0.00091 3.22418 Z3 -0.92143 0.00005 0.00000 0.00043 -0.00001 -0.92144 X4 -1.28056 -0.00001 0.00000 -0.00066 -0.00036 -1.28092 Y4 1.41002 0.00001 0.00000 0.00008 -0.00033 1.40969 Z4 -2.63674 -0.00000 0.00000 -0.00036 -0.00033 -2.63707 X5 -2.03093 -0.00000 0.00000 -0.00103 -0.00064 -2.03157 Y5 -1.08953 -0.00000 0.00000 -0.00054 -0.00063 -1.09017 Z5 -1.35884 -0.00000 0.00000 -0.00187 -0.00116 -1.36000 X6 -3.44826 -0.00000 0.00000 -0.00031 -0.00005 -3.44831 Y6 -0.67683 -0.00000 0.00000 -0.00184 -0.00130 -0.67813 Z6 1.14494 0.00001 0.00000 -0.00124 -0.00072 1.14423 X7 -2.82509 -0.00000 0.00000 0.00088 0.00079 -2.82430 Y7 4.68897 -0.00000 0.00000 -0.00215 -0.00153 4.68745 Z7 1.31888 0.00000 0.00000 0.00224 0.00126 1.32013 X8 0.15506 0.00000 0.00000 0.00128 0.00112 0.15618 Y8 4.63769 -0.00000 0.00000 -0.00371 -0.00247 4.63523 Z8 2.81725 0.00000 0.00000 0.00135 0.00051 2.81775 X9 -0.24038 0.00000 0.00000 0.00047 0.00057 -0.23981 Y9 0.04246 -0.00000 0.00000 -0.00415 -0.00274 0.03972 Z9 3.49357 -0.00000 0.00000 -0.00156 -0.00110 3.49247 X10 -3.00567 0.00000 0.00000 0.00107 0.00103 -3.00464 Y10 1.50958 -0.00000 0.00000 -0.00426 -0.00271 1.50688 Z10 4.58501 0.00000 0.00000 0.00011 0.00003 4.58504 X11 -0.13518 -0.00000 0.00000 -0.00100 -0.00061 -0.13579 Y11 1.09154 0.00000 0.00000 0.00096 0.00014 1.09168 Z11 -4.30940 0.00000 0.00000 -0.00077 -0.00060 -4.31000 X12 -3.16513 -0.00000 0.00000 -0.00166 -0.00114 -3.16627 Y12 -2.20095 0.00000 0.00000 0.00064 0.00009 -2.20086 Z12 -2.66578 -0.00000 0.00000 -0.00232 -0.00134 -2.66712 X13 -0.31024 -0.00000 0.00000 -0.00118 -0.00073 -0.31097 Y13 -2.15113 0.00000 0.00000 -0.00120 -0.00107 -2.15220 Z13 -0.97508 -0.00000 0.00000 -0.00304 -0.00195 -0.97702 X14 -3.67286 0.00000 0.00000 -0.00057 -0.00024 -3.67310 Y14 -2.51109 -0.00000 0.00000 -0.00238 -0.00160 -2.51269 Z14 2.05049 -0.00000 0.00000 -0.00241 -0.00137 2.04912 X15 2.16231 -0.00008 0.00000 -0.00060 -0.00055 2.16176 Y15 4.57209 0.00007 0.00000 -0.00005 0.00004 4.57213 Z15 -1.64253 -0.00005 0.00000 0.00033 -0.00040 -1.64293 X16 2.52648 -0.00000 0.00000 -0.00155 -0.00142 2.52506 Y16 4.63268 0.00000 0.00000 0.00101 0.00054 4.63322 Z16 -3.65917 0.00000 0.00000 0.00016 -0.00057 -3.65974 X17 2.44375 -0.00000 0.00000 -0.00143 -0.00154 2.44222 Y17 6.35900 0.00000 0.00000 -0.00007 0.00032 6.35931 Z17 -0.68546 0.00000 0.00000 0.00064 -0.00059 -0.68605 X18 4.25963 0.00026 0.00000 -0.00141 -0.00110 4.25853 Y18 0.46854 -0.00014 0.00000 -0.00041 -0.00019 0.46835 Z18 -1.63374 -0.00004 0.00000 0.00150 0.00204 -1.63169 X19 4.30160 0.00010 0.00000 0.00090 0.00101 4.30261 Y19 2.66111 -0.00007 0.00000 0.00127 0.00186 2.66297 Z19 -0.38879 0.00007 0.00000 -0.00123 -0.00132 -0.39011 X20 5.45107 -0.00002 0.00000 0.00416 0.00414 5.45521 Y20 3.44728 -0.00002 0.00000 0.00291 0.00409 3.45137 Z20 1.41173 -0.00003 0.00000 -0.00398 -0.00424 1.40749 X21 6.19081 0.00003 0.00000 -0.00074 -0.00032 6.19049 Y21 -1.73316 -0.00002 0.00000 0.00012 0.00069 -1.73247 Z21 -0.87216 -0.00001 0.00000 0.00128 0.00254 -0.86962 X22 5.06308 0.00000 0.00000 0.00558 0.00589 5.06897 Y22 -2.66770 -0.00000 0.00000 0.00542 0.00700 -2.66070 Z22 2.87457 -0.00001 0.00000 0.00454 0.00602 2.88059 X23 5.56314 0.00001 0.00000 -0.00385 -0.00323 5.55990 Y23 -3.93498 0.00003 0.00000 -0.00172 -0.00160 -3.93658 Z23 -2.32022 0.00001 0.00000 0.00533 0.00720 -2.31302 X24 8.78581 -0.00004 0.00000 -0.00013 0.00023 8.78604 Y24 -0.97503 -0.00001 0.00000 -0.00030 0.00050 -0.97453 Z24 -0.66354 -0.00001 0.00000 -0.00429 -0.00313 -0.66667 X25 -3.00475 -0.00000 0.00000 -0.00052 -0.00026 -3.00501 Y25 2.40411 0.00000 0.00000 0.00090 0.00021 2.40431 Z25 -3.25008 0.00000 0.00000 0.00048 0.00013 -3.24995 X26 -6.07288 0.00000 0.00000 -0.00018 0.00004 -6.07284 Y26 0.33458 0.00000 0.00000 -0.00080 -0.00058 0.33400 Z26 0.60857 0.00000 0.00000 0.00006 0.00017 0.60874 X27 -6.60997 0.00000 0.00000 0.00033 0.00041 -6.60956 Y27 2.55591 -0.00001 0.00000 -0.00053 -0.00040 2.55551 Z27 0.43308 0.00000 0.00000 0.00184 0.00130 0.43438 X28 -10.29074 -0.00000 0.00000 -0.00067 -0.00033 -10.29108 Y28 -0.82057 -0.00000 0.00000 0.00101 0.00066 -0.81991 Z28 -0.42115 0.00000 0.00000 0.00004 0.00030 -0.42085 X29 -11.05137 0.00000 0.00000 -0.00014 0.00005 -11.05131 Y29 0.36505 -0.00000 0.00000 -0.00011 -0.00008 0.36497 Z29 1.07916 0.00000 0.00000 0.00120 0.00108 1.08025 X30 -10.21318 -0.00000 0.00000 -0.00075 -0.00041 -10.21359 Y30 0.29600 -0.00000 0.00000 0.00247 0.00163 0.29763 Z30 -2.14849 0.00000 0.00000 0.00098 0.00092 -2.14756 X31 -7.72877 0.00000 0.00000 -0.00070 -0.00035 -7.72911 Y31 -1.53234 0.00000 0.00000 -0.00013 -0.00012 -1.53246 Z31 0.25984 0.00000 0.00000 -0.00103 -0.00045 0.25939 X32 -11.78945 0.00000 0.00000 -0.00125 -0.00074 -11.79019 Y32 -3.22249 -0.00000 0.00000 0.00161 0.00107 -3.22142 Z32 -0.75880 0.00000 0.00000 -0.00174 -0.00086 -0.75966 X33 -11.82930 0.00000 0.00000 -0.00113 -0.00063 -11.82994 Y33 -4.31897 -0.00000 0.00000 0.00011 0.00007 -4.31891 Z33 0.98362 -0.00000 0.00000 -0.00268 -0.00149 0.98214 X34 -13.72829 0.00000 0.00000 -0.00125 -0.00075 -13.72904 Y34 -2.75320 -0.00000 0.00000 0.00247 0.00166 -2.75154 Z34 -1.27259 0.00000 0.00000 -0.00095 -0.00029 -1.27288 X35 -10.98795 -0.00000 0.00000 -0.00179 -0.00115 -10.98910 Y35 -4.38889 0.00000 0.00000 0.00274 0.00182 -4.38708 Z35 -2.25459 0.00000 0.00000 -0.00291 -0.00166 -2.25625 Item Value Threshold Converged? Maximum Force 0.000258 0.000015 NO RMS Force 0.000046 0.000010 NO Maximum Displacement 0.007200 0.000060 NO RMS Displacement 0.001836 0.000040 NO Predicted change in Energy= 5.401788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.021189 0.556933 1.530099 2 6 0 -0.588844 1.875265 0.858816 3 6 0 -0.031942 1.706160 -0.487604 4 6 0 -0.677833 0.745976 -1.395480 5 6 0 -1.075058 -0.576891 -0.719682 6 6 0 -1.824767 -0.358850 0.605499 7 1 0 -1.494557 2.480490 0.698585 8 1 0 0.082649 2.452857 1.491090 9 1 0 -0.126901 0.021020 1.848135 10 1 0 -1.589986 0.797406 2.426297 11 1 0 -0.071855 0.577693 -2.280752 12 1 0 -1.675518 -1.164643 -1.411380 13 1 0 -0.164558 -1.138895 -0.517018 14 1 0 -1.943722 -1.329657 1.084347 15 6 0 1.143956 2.419468 -0.869402 16 1 0 1.336206 2.451797 -1.936650 17 1 0 1.292366 3.365203 -0.363041 18 7 0 2.253518 0.247842 -0.863456 19 6 0 2.276845 1.409183 -0.206436 20 8 0 2.886773 1.826386 0.744812 21 16 0 3.275864 -0.916781 -0.460184 22 17 0 2.682381 -1.407981 1.524344 23 8 0 2.942174 -2.083150 -1.224000 24 8 0 4.649370 -0.515700 -0.352784 25 1 0 -1.590184 1.272307 -1.719798 26 6 0 -3.213610 0.176747 0.322131 27 8 0 -3.497629 1.352318 0.229862 28 6 0 -5.445805 -0.433877 -0.222706 29 1 0 -5.848103 0.193133 0.571643 30 1 0 -5.404799 0.157498 -1.136442 31 8 0 -4.090069 -0.810943 0.137263 32 6 0 -6.239099 -1.704702 -0.401994 33 1 0 -6.260133 -2.285467 0.519724 34 1 0 -7.265096 -1.456054 -0.673577 35 1 0 -5.815180 -2.321541 -1.193954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541280 0.000000 3 C 2.523977 1.466828 0.000000 4 C 2.951719 2.522908 1.470839 0.000000 5 C 2.519915 2.956540 2.520768 1.537682 0.000000 6 C 1.529471 2.565726 2.945057 2.557344 1.538086 7 H 2.148386 1.101039 2.036142 2.839134 3.396327 8 H 2.194199 1.088248 2.117999 3.438613 3.925196 9 H 1.090000 2.151829 2.881734 3.368994 2.801817 10 H 1.088360 2.149666 3.426975 3.929458 3.471458 11 H 3.927372 3.436256 2.119059 1.085926 2.185502 12 H 3.470486 3.946606 3.434562 2.155480 1.088325 13 H 2.792908 3.340374 2.848296 2.141934 1.089005 14 H 2.146854 3.486845 3.916902 3.472789 2.139101 15 C 3.730214 2.507088 1.427345 2.529081 3.731569 16 H 4.600671 3.442795 2.127801 2.694262 4.058097 17 H 4.101573 2.692916 2.126436 3.436272 4.612157 18 N 4.067966 3.700507 2.737021 3.020597 3.432240 19 C 3.823469 3.092599 2.344728 3.253274 3.929779 20 O 4.183342 3.477829 3.170520 4.295876 4.859690 21 S 4.959610 4.946843 4.221629 4.389904 4.371886 22 Cl 4.192535 4.682258 4.594927 4.945294 4.454740 23 O 5.501213 5.698707 4.873039 4.597587 4.319873 24 O 6.070505 5.884180 5.183581 5.572982 5.736500 25 H 3.375996 2.831165 2.033385 1.102085 2.164514 26 C 2.531884 3.172128 3.621849 3.115184 2.495346 27 O 2.907922 3.021604 3.556818 3.310685 3.239187 28 C 4.861199 5.485608 5.827508 5.049852 4.401234 29 H 4.934581 5.529181 6.102376 5.559397 5.004240 30 H 5.146457 5.488643 5.629115 4.770493 4.411312 31 O 3.637183 4.471570 4.816084 4.051747 3.143156 32 C 6.006210 6.806702 7.083086 6.157963 5.295300 33 H 6.045381 7.042031 7.465800 6.634736 5.598246 34 H 6.920598 7.616972 7.896373 6.982987 6.252330 35 H 6.220002 7.010110 7.082878 5.986869 5.073214 6 7 8 9 10 6 C 0.000000 7 H 2.859992 0.000000 8 H 3.511154 1.765334 0.000000 9 H 2.138035 3.039890 2.466824 0.000000 10 H 2.169644 2.413890 2.532358 1.754327 0.000000 11 H 3.504319 3.810665 4.215081 4.166608 4.950687 12 H 2.177011 4.215649 4.960019 3.798480 4.310999 13 H 2.150536 4.043084 4.122413 2.634534 3.800554 14 H 1.088996 3.855876 4.310340 2.389255 2.539755 15 C 4.325240 3.069863 2.588322 3.840916 4.578991 16 H 4.934978 3.867623 3.649769 4.730111 5.507715 17 H 4.952086 3.110740 2.394493 4.252902 4.762556 18 N 4.377020 4.633870 3.888271 3.615324 5.088911 19 C 4.539647 4.023709 2.964009 3.453441 4.717832 20 O 5.195504 4.430128 2.968587 3.682241 4.891581 21 S 5.240553 5.970018 5.035728 4.217419 5.911574 22 Cl 4.717980 5.766185 4.654651 3.168431 4.891868 23 O 5.389248 6.648888 6.010321 4.825429 6.493284 24 O 6.546553 6.915950 5.750404 5.286292 6.955365 25 H 2.850036 2.705075 3.808133 4.054264 4.173204 26 C 1.515272 2.898982 4.172824 3.446840 2.729265 27 O 2.422327 2.346225 3.952249 3.969001 2.961647 28 C 3.715302 4.995465 6.467931 5.725910 4.837418 29 H 4.061166 4.919500 6.412920 5.864401 4.683636 30 H 4.014673 4.904448 6.502667 6.064860 5.258838 31 O 2.356953 4.229101 5.467798 4.396128 3.751916 32 C 4.723630 6.421665 7.799586 6.737963 5.989492 33 H 4.836495 6.742185 7.976600 6.685888 5.911802 34 H 5.695356 7.118872 8.599693 7.713274 6.847932 35 H 4.797248 6.731195 8.049144 6.862828 6.378582 11 12 13 14 15 11 H 0.000000 12 H 2.522554 0.000000 13 H 2.462930 1.756003 0.000000 14 H 4.297181 2.515515 2.401288 0.000000 15 C 2.619588 4.592279 3.807667 5.235153 0.000000 16 H 2.369242 4.735507 4.142549 5.846687 1.084908 17 H 3.648140 5.516054 4.736373 5.882934 1.082978 18 N 2.743154 4.211017 2.808941 4.888687 2.438673 19 C 3.241999 4.868023 3.542543 5.194281 1.656393 20 O 4.412114 5.865997 4.437986 5.780101 2.448437 21 S 4.093305 5.048009 3.448053 5.458949 3.980333 22 Cl 5.099752 5.260131 3.513492 4.647640 4.769291 23 O 4.157064 4.711883 3.323135 5.456023 4.861368 24 O 5.215605 6.445616 4.856876 6.796818 4.601090 25 H 1.761386 2.457871 3.048439 3.841671 3.084587 26 C 4.099559 2.677707 3.425172 2.112544 5.043603 27 O 4.317309 3.514094 4.227687 3.215239 4.887894 28 C 5.842787 4.020202 5.336219 3.843878 7.210044 29 H 6.453610 4.815226 5.938196 4.222079 7.478106 30 H 5.470493 3.966255 5.433640 4.372938 6.933542 31 O 4.890926 2.890235 3.993154 2.402674 6.232492 32 C 6.839148 4.704975 6.101919 4.560716 8.469755 33 H 7.371237 5.099422 6.288521 4.456880 8.881814 34 H 7.646035 5.645587 7.109342 5.605649 9.261219 35 H 6.524758 4.303776 5.812609 4.600291 8.426866 16 17 18 19 20 16 H 0.000000 17 H 1.820022 0.000000 18 N 2.617370 3.300329 0.000000 19 C 2.228337 2.195391 1.334516 0.000000 20 O 3.160006 2.477384 2.340799 1.204551 0.000000 21 S 4.158069 4.720073 1.601301 2.544118 3.021320 22 Cl 5.356169 5.317673 2.937220 3.331136 3.333253 23 O 4.863408 5.757401 2.457185 3.697903 4.377643 24 O 4.721411 5.131373 2.565909 3.058670 3.129989 25 H 3.162591 3.811837 4.069017 4.154867 5.140472 26 C 5.565858 5.562332 5.594655 5.651848 6.333612 27 O 5.410046 5.229464 5.957424 5.791213 6.422655 28 C 7.567060 7.736643 7.755957 7.939550 8.687734 29 H 7.937720 7.869050 8.227926 8.252210 8.887944 30 H 7.165562 7.465891 7.663713 7.838321 8.664552 31 O 6.662661 6.830893 6.508730 6.751644 7.483378 32 C 8.775927 9.079009 8.726392 9.069500 9.852171 33 H 9.283308 9.473626 8.989611 9.330474 10.031146 34 H 9.531477 9.827060 9.671780 9.973788 10.763210 35 H 8.630103 9.140387 8.474364 8.965175 9.833010 21 22 23 24 25 21 S 0.000000 22 Cl 2.128815 0.000000 23 O 1.433590 2.841961 0.000000 24 O 1.434893 2.861612 2.475971 0.000000 25 H 5.482441 5.996934 5.661023 6.633079 0.000000 26 C 6.627300 6.222491 6.737309 7.922212 2.829353 27 O 7.176711 6.891114 7.442259 8.378697 2.728721 28 C 8.738255 8.370691 8.607025 10.096344 4.474165 29 H 9.248965 8.731573 9.256067 10.561910 4.954310 30 H 8.772987 8.656384 8.642923 10.107107 4.016763 31 O 7.390881 6.938770 7.274888 8.758146 3.746736 32 C 9.547708 9.131901 9.225762 10.953305 5.675525 33 H 9.683427 9.041449 9.368242 11.086505 6.283441 34 H 10.556903 10.187515 10.241317 11.955822 6.383036 35 H 9.228156 8.968405 8.760650 10.652485 5.571610 26 27 28 29 30 26 C 0.000000 27 O 1.212909 0.000000 28 C 2.377478 2.681548 0.000000 29 H 2.646333 2.642963 1.089026 0.000000 30 H 2.632321 2.632808 1.089183 1.765034 0.000000 31 O 1.333375 2.244829 1.452506 2.070637 2.070922 32 C 3.635627 4.154548 1.508792 2.168554 2.168700 33 H 3.922097 4.577000 2.154697 2.513150 3.072875 34 H 4.480180 4.785077 2.134936 2.505646 2.505694 35 H 3.912560 4.571163 2.154770 3.072785 2.513435 31 32 33 34 35 31 O 0.000000 32 C 2.389127 0.000000 33 H 2.651353 1.089630 0.000000 34 H 3.339824 1.090071 1.766874 0.000000 35 H 2.651425 1.089678 1.770869 1.766951 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020575 0.552728 1.530569 2 6 0 -0.587939 1.872243 0.861802 3 6 0 -0.032393 1.705731 -0.485501 4 6 0 -0.679781 0.747999 -1.394900 5 6 0 -1.077295 -0.576084 -0.721660 6 6 0 -1.825633 -0.360458 0.604689 7 1 0 -1.493381 2.478442 0.703744 8 1 0 0.084533 2.447974 1.494732 9 1 0 -0.126364 0.015499 1.846595 10 1 0 -1.588381 0.791610 2.427820 11 1 0 -0.074734 0.581257 -2.281100 12 1 0 -1.678797 -1.161894 -1.414102 13 1 0 -0.166997 -1.139160 -0.521078 14 1 0 -1.944817 -1.332239 1.081501 15 6 0 1.143644 2.419073 -0.866806 16 1 0 1.334935 2.453628 -1.934157 17 1 0 1.293172 3.363584 -0.358494 18 7 0 2.251715 0.246677 -0.866680 19 6 0 2.276447 1.406547 -0.207118 20 8 0 2.887537 1.821228 0.744486 21 16 0 3.273629 -0.919537 -0.466926 22 17 0 2.681634 -1.414713 1.517059 23 8 0 2.938432 -2.083985 -1.233008 24 8 0 4.647509 -0.519638 -0.359906 25 1 0 -1.592068 1.275672 -1.717214 26 6 0 -3.214368 0.176719 0.323786 27 8 0 -3.497661 1.352686 0.234376 28 6 0 -5.447483 -0.431166 -0.220341 29 1 0 -5.848618 0.194364 0.575762 30 1 0 -5.406911 0.162199 -1.132806 31 8 0 -4.091677 -0.809958 0.137544 32 6 0 -6.241817 -1.701046 -0.401705 33 1 0 -6.262404 -2.283832 0.518747 34 1 0 -7.267893 -1.451094 -0.671792 35 1 0 -5.819053 -2.316424 -1.195416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6393929 0.1529425 0.1408192 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.2788530932 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.2019713368 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41048 LenP2D= 84460. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 -0.000094 0.000028 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 2607 1733. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2636 1815. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171791 A.U. after 12 cycles NFock= 12 Conv=0.37D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25271870D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41048 LenP2D= 84460. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000735 -0.000004391 -0.000003458 2 6 0.000002406 -0.000003757 0.000000600 3 6 -0.000239807 0.000151367 0.000047085 4 6 -0.000006560 0.000006643 -0.000003111 5 6 -0.000001208 -0.000001090 -0.000003331 6 6 -0.000002811 -0.000000855 0.000010138 7 1 0.000000597 -0.000002535 0.000003669 8 1 0.000000517 -0.000002844 0.000002069 9 1 0.000001431 -0.000001390 -0.000001872 10 1 0.000001150 -0.000004708 -0.000000156 11 1 -0.000002145 0.000003476 0.000000381 12 1 -0.000000724 0.000003444 -0.000000231 13 1 -0.000001057 0.000003150 -0.000004058 14 1 0.000002269 -0.000000865 -0.000003946 15 6 -0.000072915 0.000069547 -0.000040969 16 1 -0.000002490 0.000004599 0.000003970 17 1 -0.000000127 0.000000228 0.000004047 18 7 0.000243653 -0.000124843 -0.000030015 19 6 0.000099288 -0.000057823 0.000082011 20 8 -0.000035090 -0.000027795 -0.000054879 21 16 0.000039933 -0.000028491 -0.000017337 22 17 0.000006851 0.000000029 -0.000022203 23 8 0.000018012 0.000053544 0.000026707 24 8 -0.000059266 -0.000021218 -0.000012111 25 1 -0.000000366 0.000000761 0.000002148 26 6 0.000002966 0.000002880 0.000003468 27 8 0.000001087 -0.000009517 0.000003110 28 6 -0.000001617 -0.000001332 0.000000587 29 1 0.000000734 -0.000004837 0.000000742 30 1 -0.000000658 -0.000002027 0.000005851 31 8 0.000003132 0.000001923 -0.000000092 32 6 0.000000445 -0.000001426 0.000001196 33 1 0.000001224 -0.000000520 -0.000003495 34 1 0.000000983 -0.000001890 0.000002069 35 1 -0.000000572 0.000002561 0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243653 RMS 0.000044428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00117 0.00147 0.00208 0.00295 0.00370 Eigenvalues --- 0.00433 0.00582 0.00678 0.00833 0.01019 Eigenvalues --- 0.01155 0.01247 0.01846 0.02233 0.02386 Eigenvalues --- 0.02655 0.02943 0.03154 0.03643 0.04233 Eigenvalues --- 0.04490 0.04757 0.04838 0.05067 0.05198 Eigenvalues --- 0.05255 0.05544 0.05702 0.05773 0.05929 Eigenvalues --- 0.06271 0.06446 0.06583 0.06847 0.07631 Eigenvalues --- 0.08215 0.08416 0.09006 0.09899 0.10747 Eigenvalues --- 0.11067 0.11275 0.11490 0.12203 0.12460 Eigenvalues --- 0.13234 0.13617 0.14558 0.14731 0.15539 Eigenvalues --- 0.16230 0.17102 0.17685 0.18576 0.19578 Eigenvalues --- 0.24285 0.25658 0.26730 0.27330 0.28869 Eigenvalues --- 0.29515 0.31131 0.35675 0.37591 0.40480 Eigenvalues --- 0.43511 0.44220 0.46913 0.52214 0.56846 Eigenvalues --- 0.60556 0.61310 0.63583 0.66975 0.68924 Eigenvalues --- 0.74570 0.74991 0.76219 0.77724 0.78041 Eigenvalues --- 0.81917 0.84157 0.85515 0.86720 0.88095 Eigenvalues --- 0.88554 0.90259 0.90639 0.95684 0.99380 Eigenvalues --- 1.07296 1.53161 1.55299 1.61864 Eigenvectors required to have negative eigenvalues: Y22 Z23 X22 X23 X20 1 0.26069 0.26024 0.25699 -0.25327 0.24543 Z22 Z24 Y10 Y9 Z20 1 0.22915 -0.22829 -0.21298 -0.20990 -0.20931 RFO step: Lambda0=1.053718131D-05 Lambda=-4.20692269D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.069 B after Tr= 0.000265 0.000428 0.000489 Rot= 1.000000 0.000144 0.000024 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92977 0.00000 0.00000 0.00054 0.00060 -1.92917 Y1 1.05245 -0.00000 0.00000 -0.00342 -0.00228 1.05017 Z1 2.89147 -0.00000 0.00000 -0.00050 -0.00040 2.89106 X2 -1.11275 0.00000 0.00000 0.00076 0.00072 -1.11204 Y2 3.54374 -0.00000 0.00000 -0.00275 -0.00193 3.54181 Z2 1.62293 0.00000 0.00000 0.00098 0.00040 1.62332 X3 -0.06036 -0.00024 0.00000 -0.00015 -0.00004 -0.06041 Y3 3.22418 0.00015 0.00000 -0.00106 -0.00090 3.22327 Z3 -0.92144 0.00005 0.00000 0.00043 -0.00001 -0.92145 X4 -1.28092 -0.00001 0.00000 -0.00063 -0.00033 -1.28124 Y4 1.40969 0.00001 0.00000 0.00011 -0.00030 1.40939 Z4 -2.63707 -0.00000 0.00000 -0.00039 -0.00037 -2.63744 X5 -2.03157 -0.00000 0.00000 -0.00102 -0.00062 -2.03218 Y5 -1.09017 -0.00000 0.00000 -0.00053 -0.00062 -1.09078 Z5 -1.36000 -0.00000 0.00000 -0.00194 -0.00123 -1.36123 X6 -3.44831 -0.00000 0.00000 -0.00030 -0.00005 -3.44836 Y6 -0.67813 -0.00000 0.00000 -0.00186 -0.00132 -0.67945 Z6 1.14423 0.00001 0.00000 -0.00131 -0.00079 1.14344 X7 -2.82430 0.00000 0.00000 0.00089 0.00079 -2.82351 Y7 4.68745 -0.00000 0.00000 -0.00218 -0.00155 4.68590 Z7 1.32013 0.00000 0.00000 0.00224 0.00125 1.32138 X8 0.15618 0.00000 0.00000 0.00127 0.00111 0.15729 Y8 4.63523 -0.00000 0.00000 -0.00375 -0.00250 4.63272 Z8 2.81775 0.00000 0.00000 0.00136 0.00053 2.81828 X9 -0.23981 0.00000 0.00000 0.00046 0.00056 -0.23925 Y9 0.03972 -0.00000 0.00000 -0.00421 -0.00279 0.03694 Z9 3.49247 -0.00000 0.00000 -0.00161 -0.00114 3.49133 X10 -3.00464 0.00000 0.00000 0.00106 0.00101 -3.00363 Y10 1.50688 -0.00000 0.00000 -0.00433 -0.00277 1.50411 Z10 4.58504 -0.00000 0.00000 0.00007 -0.00001 4.58502 X11 -0.13579 -0.00000 0.00000 -0.00096 -0.00056 -0.13635 Y11 1.09168 0.00000 0.00000 0.00101 0.00018 1.09187 Z11 -4.31000 0.00000 0.00000 -0.00079 -0.00063 -4.31062 X12 -3.16627 -0.00000 0.00000 -0.00164 -0.00111 -3.16738 Y12 -2.20086 0.00000 0.00000 0.00067 0.00013 -2.20073 Z12 -2.66712 -0.00000 0.00000 -0.00241 -0.00144 -2.66856 X13 -0.31097 -0.00000 0.00000 -0.00116 -0.00072 -0.31168 Y13 -2.15220 0.00000 0.00000 -0.00119 -0.00107 -2.15327 Z13 -0.97702 -0.00000 0.00000 -0.00311 -0.00202 -0.97904 X14 -3.67310 0.00000 0.00000 -0.00057 -0.00024 -3.67334 Y14 -2.51269 -0.00000 0.00000 -0.00242 -0.00163 -2.51432 Z14 2.04912 -0.00000 0.00000 -0.00251 -0.00146 2.04765 X15 2.16176 -0.00007 0.00000 -0.00057 -0.00052 2.16124 Y15 4.57213 0.00007 0.00000 -0.00003 0.00006 4.57220 Z15 -1.64293 -0.00004 0.00000 0.00037 -0.00036 -1.64329 X16 2.52506 -0.00000 0.00000 -0.00152 -0.00137 2.52369 Y16 4.63322 0.00000 0.00000 0.00105 0.00059 4.63381 Z16 -3.65974 0.00000 0.00000 0.00020 -0.00053 -3.66027 X17 2.44222 -0.00000 0.00000 -0.00142 -0.00153 2.44068 Y17 6.35931 0.00000 0.00000 -0.00006 0.00033 6.35964 Z17 -0.68605 0.00000 0.00000 0.00069 -0.00054 -0.68658 X18 4.25853 0.00024 0.00000 -0.00140 -0.00109 4.25745 Y18 0.46835 -0.00012 0.00000 -0.00039 -0.00016 0.46819 Z18 -1.63169 -0.00003 0.00000 0.00152 0.00208 -1.62962 X19 4.30261 0.00010 0.00000 0.00091 0.00102 4.30364 Y19 2.66297 -0.00006 0.00000 0.00129 0.00188 2.66485 Z19 -0.39011 0.00008 0.00000 -0.00120 -0.00128 -0.39139 X20 5.45521 -0.00004 0.00000 0.00416 0.00414 5.45935 Y20 3.45137 -0.00003 0.00000 0.00291 0.00410 3.45547 Z20 1.40749 -0.00005 0.00000 -0.00394 -0.00419 1.40330 X21 6.19049 0.00004 0.00000 -0.00074 -0.00032 6.19016 Y21 -1.73247 -0.00003 0.00000 0.00014 0.00071 -1.73175 Z21 -0.86962 -0.00002 0.00000 0.00130 0.00258 -0.86704 X22 5.06897 0.00001 0.00000 0.00555 0.00585 5.07481 Y22 -2.66070 0.00000 0.00000 0.00541 0.00699 -2.65370 Z22 2.88059 -0.00002 0.00000 0.00454 0.00604 2.88663 X23 5.55990 0.00002 0.00000 -0.00384 -0.00322 5.55669 Y23 -3.93658 0.00005 0.00000 -0.00169 -0.00157 -3.93815 Z23 -2.31302 0.00003 0.00000 0.00533 0.00722 -2.30581 X24 8.78604 -0.00006 0.00000 -0.00013 0.00023 8.78626 Y24 -0.97453 -0.00002 0.00000 -0.00029 0.00050 -0.97403 Z24 -0.66667 -0.00001 0.00000 -0.00424 -0.00305 -0.66972 X25 -3.00501 -0.00000 0.00000 -0.00048 -0.00022 -3.00523 Y25 2.40431 0.00000 0.00000 0.00094 0.00024 2.40455 Z25 -3.24995 0.00000 0.00000 0.00045 0.00010 -3.24985 X26 -6.07284 0.00000 0.00000 -0.00017 0.00005 -6.07280 Y26 0.33400 0.00000 0.00000 -0.00081 -0.00060 0.33341 Z26 0.60874 0.00000 0.00000 -0.00001 0.00009 0.60883 X27 -6.60956 0.00000 0.00000 0.00036 0.00044 -6.60912 Y27 2.55551 -0.00001 0.00000 -0.00054 -0.00041 2.55510 Z27 0.43438 0.00000 0.00000 0.00170 0.00114 0.43552 X28 -10.29108 -0.00000 0.00000 -0.00069 -0.00035 -10.29143 Y28 -0.81991 -0.00000 0.00000 0.00100 0.00065 -0.81926 Z28 -0.42085 0.00000 0.00000 0.00007 0.00031 -0.42055 X29 -11.05131 0.00000 0.00000 -0.00012 0.00007 -11.05125 Y29 0.36497 -0.00000 0.00000 -0.00006 -0.00002 0.36495 Z29 1.08025 0.00000 0.00000 0.00119 0.00106 1.08130 X30 -10.21359 -0.00000 0.00000 -0.00078 -0.00043 -10.21402 Y30 0.29763 -0.00000 0.00000 0.00240 0.00156 0.29919 Z30 -2.14756 0.00001 0.00000 0.00097 0.00089 -2.14668 X31 -7.72911 0.00000 0.00000 -0.00071 -0.00036 -7.72947 Y31 -1.53246 0.00000 0.00000 -0.00014 -0.00013 -1.53259 Z31 0.25939 -0.00000 0.00000 -0.00101 -0.00045 0.25894 X32 -11.79019 0.00000 0.00000 -0.00130 -0.00079 -11.79098 Y32 -3.22142 -0.00000 0.00000 0.00162 0.00107 -3.22035 Z32 -0.75966 0.00000 0.00000 -0.00160 -0.00075 -0.76040 X33 -11.82994 0.00000 0.00000 -0.00117 -0.00068 -11.83061 Y33 -4.31891 -0.00000 0.00000 0.00018 0.00013 -4.31877 Z33 0.98214 -0.00000 0.00000 -0.00250 -0.00133 0.98081 X34 -13.72904 0.00000 0.00000 -0.00130 -0.00080 -13.72984 Y34 -2.75154 -0.00000 0.00000 0.00248 0.00166 -2.74988 Z34 -1.27288 0.00000 0.00000 -0.00080 -0.00017 -1.27305 X35 -10.98910 -0.00000 0.00000 -0.00188 -0.00122 -10.99032 Y35 -4.38708 0.00000 0.00000 0.00268 0.00175 -4.38533 Z35 -2.25625 0.00000 0.00000 -0.00274 -0.00151 -2.25776 Item Value Threshold Converged? Maximum Force 0.000244 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.007219 0.000060 NO RMS Displacement 0.001835 0.000040 NO Predicted change in Energy= 5.254297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020871 0.555725 1.529885 2 6 0 -0.588464 1.874246 0.859025 3 6 0 -0.031965 1.705683 -0.487609 4 6 0 -0.678006 0.745815 -1.395674 5 6 0 -1.075384 -0.577219 -0.720333 6 6 0 -1.824793 -0.359549 0.605080 7 1 0 -1.494138 2.479669 0.699244 8 1 0 0.083233 2.451532 1.491368 9 1 0 -0.126605 0.019546 1.847532 10 1 0 -1.589452 0.795941 2.426290 11 1 0 -0.072151 0.577790 -2.281084 12 1 0 -1.676106 -1.164576 -1.412142 13 1 0 -0.164936 -1.139460 -0.518087 14 1 0 -1.943848 -1.330521 1.083572 15 6 0 1.143679 2.419503 -0.869593 16 1 0 1.335479 2.452107 -1.936930 17 1 0 1.291554 3.365378 -0.363325 18 7 0 2.252943 0.247757 -0.862356 19 6 0 2.277386 1.410178 -0.207112 20 8 0 2.888964 1.828554 0.742596 21 16 0 3.275694 -0.916405 -0.458820 22 17 0 2.685475 -1.404279 1.527539 23 8 0 2.940471 -2.083980 -1.220180 24 8 0 4.649491 -0.515433 -0.354400 25 1 0 -1.590299 1.272435 -1.719745 26 6 0 -3.213586 0.176431 0.322180 27 8 0 -3.497397 1.352100 0.230466 28 6 0 -5.445991 -0.433532 -0.222545 29 1 0 -5.848068 0.193121 0.572202 30 1 0 -5.405027 0.158323 -1.135973 31 8 0 -4.090262 -0.811010 0.137027 32 6 0 -6.239517 -1.704135 -0.402388 33 1 0 -6.260491 -2.285396 0.519020 34 1 0 -7.265520 -1.455176 -0.673668 35 1 0 -5.815828 -2.320615 -1.194754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541274 0.000000 3 C 2.524009 1.466810 0.000000 4 C 2.951709 2.522904 1.470815 0.000000 5 C 2.519923 2.956542 2.520818 1.537665 0.000000 6 C 1.529471 2.565705 2.945062 2.557337 1.538087 7 H 2.148374 1.101051 2.036081 2.839191 3.396339 8 H 2.194223 1.088253 2.117998 3.438600 3.925219 9 H 1.089999 2.151830 2.881823 3.368961 2.801828 10 H 1.088361 2.149660 3.426982 3.929460 3.471464 11 H 3.927345 3.436228 2.119035 1.085929 2.185513 12 H 3.470489 3.946594 3.434581 2.155475 1.088327 13 H 2.792931 3.340395 2.848412 2.141883 1.089006 14 H 2.146860 3.486835 3.916943 3.472779 2.139104 15 C 3.730474 2.507139 1.427441 2.529135 3.731871 16 H 4.600811 3.442797 2.127812 2.694162 4.058225 17 H 4.101915 2.692969 2.126438 3.436135 4.612366 18 N 4.066389 3.698948 2.736200 3.020422 3.431985 19 C 3.824362 3.092750 2.345017 3.253981 3.931184 20 O 4.186493 3.479677 3.171802 4.297417 4.862506 21 S 4.958083 4.945318 4.220993 4.390036 4.372107 22 Cl 4.192687 4.681273 4.595342 4.947836 4.458814 23 O 5.497556 5.695966 4.871713 4.596946 4.318249 24 O 6.070495 5.883803 5.183352 5.572900 5.736891 25 H 3.376095 2.831237 2.033290 1.102103 2.164528 26 C 2.531880 3.172073 3.621751 3.115187 2.495341 27 O 2.907901 3.021525 3.556666 3.310722 3.239202 28 C 4.861206 5.485545 5.827364 5.049829 4.401209 29 H 4.934619 5.529184 6.102302 5.559456 5.004255 30 H 5.146412 5.488505 5.628898 4.770464 4.411302 31 O 3.637194 4.471518 4.815983 4.051712 3.143121 32 C 6.006240 6.806642 7.082924 6.157863 5.295214 33 H 6.045447 7.042025 7.465691 6.634639 5.598142 34 H 6.920622 7.616907 7.896199 6.982908 6.252261 35 H 6.220016 7.010007 7.082669 5.986700 5.073097 6 7 8 9 10 6 C 0.000000 7 H 2.859959 0.000000 8 H 3.511161 1.765320 0.000000 9 H 2.138046 3.039888 2.466868 0.000000 10 H 2.169642 2.413858 2.532377 1.754329 0.000000 11 H 3.504326 3.810714 4.215026 4.166542 4.950672 12 H 2.177007 4.215636 4.960029 3.798496 4.310996 13 H 2.150555 4.043114 4.122465 2.634562 3.800575 14 H 1.088997 3.855839 4.310369 2.389286 2.539749 15 C 4.325462 3.069682 2.588380 3.841378 4.579170 16 H 4.935033 3.867416 3.649842 4.730454 5.507794 17 H 4.952223 3.110243 2.394795 4.253664 4.762788 18 N 4.376085 4.632563 3.886423 3.613561 5.087209 19 C 4.540866 4.023641 2.963707 3.454648 4.718530 20 O 5.198674 4.431412 2.969997 3.686062 4.894622 21 S 5.239937 5.968730 5.033690 4.215555 5.909791 22 Cl 4.720689 5.765440 4.651908 3.168197 4.891189 23 O 5.386369 6.646566 6.007259 4.821062 6.489290 24 O 6.546851 6.915561 5.749822 5.286379 6.955311 25 H 2.850118 2.705211 3.808179 4.054330 4.173326 26 C 1.515274 2.898894 4.172781 3.446848 2.729264 27 O 2.422330 2.346106 3.952156 3.968985 2.961623 28 C 3.715307 4.995356 6.467875 5.725938 4.837439 29 H 4.061190 4.919466 6.412926 5.864446 4.683678 30 H 4.014665 4.904255 6.502517 6.064841 5.258791 31 O 2.356955 4.229009 5.467768 4.396160 3.751942 32 C 4.723631 6.421560 7.799554 6.738019 5.989566 33 H 4.836497 6.742140 7.976640 6.685974 5.911930 34 H 5.695358 7.118760 8.599647 7.713323 6.847993 35 H 4.797243 6.731044 8.049072 6.862879 6.378646 11 12 13 14 15 11 H 0.000000 12 H 2.522612 0.000000 13 H 2.462868 1.756018 0.000000 14 H 4.297186 2.515514 2.401321 0.000000 15 C 2.619628 4.592512 3.808182 5.235490 0.000000 16 H 2.369162 4.735551 4.142912 5.846853 1.084923 17 H 3.648032 5.516114 4.736970 5.883265 1.082985 18 N 2.743678 4.211220 2.808743 4.887807 2.438646 19 C 3.242615 4.869451 3.544333 5.195778 1.656173 20 O 4.413078 5.868696 4.441254 5.783779 2.448345 21 S 4.094061 5.048835 3.448363 5.458396 3.980264 22 Cl 5.102814 5.265223 3.518460 4.651149 4.769139 23 O 4.157695 4.711150 3.320935 5.452664 4.861350 24 O 5.215472 6.446191 4.857460 6.797371 4.601086 25 H 1.761365 2.457846 3.048423 3.841739 3.084341 26 C 4.099595 2.677689 3.425184 2.112547 5.043555 27 O 4.317377 3.514103 4.227706 3.215238 4.887644 28 C 5.842817 4.020149 5.336217 3.843895 7.209870 29 H 6.453713 4.815208 5.938222 4.222074 7.477972 30 H 5.470539 3.966256 5.433652 4.372962 6.933213 31 O 4.890934 2.890169 3.993148 2.402692 6.232466 32 C 6.839084 4.704832 6.101866 4.560749 8.469607 33 H 7.371157 5.099236 6.288445 4.456894 8.881782 34 H 7.645998 5.645471 7.109302 5.605677 9.261001 35 H 6.524621 4.303600 5.812536 4.600356 8.426694 16 17 18 19 20 16 H 0.000000 17 H 1.819953 0.000000 18 N 2.618321 3.300433 0.000000 19 C 2.228245 2.195239 1.334603 0.000000 20 O 3.159430 2.477218 2.340793 1.204580 0.000000 21 S 4.158860 4.720127 1.601292 2.544202 3.021218 22 Cl 5.356935 5.316767 2.937330 3.331174 3.332980 23 O 4.864752 5.757485 2.457180 3.697990 4.377564 24 O 4.721586 5.131911 2.565915 3.058849 3.130037 25 H 3.162115 3.811216 4.068856 4.155240 5.141614 26 C 5.565633 5.561977 5.593849 5.652703 6.336196 27 O 5.409650 5.228760 5.956529 5.791629 6.424554 28 C 7.566661 7.736023 7.755456 7.940406 8.690225 29 H 7.937386 7.868457 8.227230 8.252972 8.890410 30 H 7.165012 7.465011 7.663378 7.838966 8.666544 31 O 6.662424 6.830557 6.508149 6.752706 7.486228 32 C 8.775518 9.078464 8.726014 9.070540 9.854950 33 H 9.283016 9.473287 8.989083 9.331659 10.034296 34 H 9.530996 9.826371 9.671438 9.974717 10.765790 35 H 8.629652 9.139840 8.474201 8.966290 9.835768 21 22 23 24 25 21 S 0.000000 22 Cl 2.128850 0.000000 23 O 1.433623 2.842001 0.000000 24 O 1.434922 2.861660 2.476018 0.000000 25 H 5.482595 5.999325 5.660651 6.632920 0.000000 26 C 6.626840 6.224987 6.735039 7.922400 2.829442 27 O 7.176071 6.892600 7.440239 8.378635 2.728862 28 C 8.738237 8.374120 8.605347 10.096675 4.474180 29 H 9.248626 8.734169 9.253985 10.562167 4.954445 30 H 8.773169 8.659807 8.641895 10.107331 4.016738 31 O 7.390768 6.942341 7.272803 8.758547 3.746753 32 C 9.547929 9.136192 9.224166 10.953803 5.675440 33 H 9.683446 9.045650 9.366060 11.087080 6.283384 34 H 10.557160 10.191673 10.239938 11.956276 6.382967 35 H 9.228715 8.973444 8.759533 10.653064 5.571419 26 27 28 29 30 26 C 0.000000 27 O 1.212912 0.000000 28 C 2.377480 2.681551 0.000000 29 H 2.646372 2.643041 1.089028 0.000000 30 H 2.632290 2.632738 1.089184 1.765037 0.000000 31 O 1.333373 2.244831 1.452509 2.070638 2.070928 32 C 3.635627 4.154551 1.508794 2.168557 2.168702 33 H 3.922113 4.577043 2.154699 2.513159 3.072879 34 H 4.480181 4.785082 2.134937 2.505643 2.505702 35 H 3.912542 4.571127 2.154774 3.072790 2.513433 31 32 33 34 35 31 O 0.000000 32 C 2.389129 0.000000 33 H 2.651344 1.089632 0.000000 34 H 3.339827 1.090072 1.766877 0.000000 35 H 2.651438 1.089680 1.770872 1.766953 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020092 0.550421 1.530488 2 6 0 -0.587317 1.870439 0.862817 3 6 0 -0.032520 1.705162 -0.484927 4 6 0 -0.680441 0.748395 -1.394923 5 6 0 -1.078187 -0.576178 -0.722823 6 6 0 -1.825875 -0.361569 0.604060 7 1 0 -1.492650 2.477089 0.705777 8 1 0 0.085611 2.445373 1.495994 9 1 0 -0.125925 0.012583 1.845600 10 1 0 -1.587429 0.788620 2.428218 11 1 0 -0.075756 0.582323 -2.281499 12 1 0 -1.680216 -1.161080 -1.415575 13 1 0 -0.167994 -1.139770 -0.523203 14 1 0 -1.945220 -1.333772 1.079973 15 6 0 1.143301 2.419030 -0.866274 16 1 0 1.333896 2.454454 -1.933737 17 1 0 1.292581 3.363358 -0.357535 18 7 0 2.250688 0.246316 -0.866392 19 6 0 2.276896 1.406878 -0.207930 20 8 0 2.889933 1.822068 0.742236 21 16 0 3.272895 -0.919854 -0.467296 22 17 0 2.684548 -1.412771 1.518373 23 8 0 2.935780 -2.085005 -1.231528 24 8 0 4.647159 -0.520363 -0.363345 25 1 0 -1.592651 1.276707 -1.716464 26 6 0 -3.214529 0.176400 0.324266 27 8 0 -3.497426 1.352566 0.236167 28 6 0 -5.448089 -0.430108 -0.219577 29 1 0 -5.848704 0.194668 0.577383 30 1 0 -5.407667 0.164264 -1.131394 31 8 0 -4.092274 -0.809762 0.137368 32 6 0 -6.242924 -1.699517 -0.402054 33 1 0 -6.263338 -2.283334 0.517750 34 1 0 -7.269024 -1.448914 -0.671448 35 1 0 -5.820685 -2.314145 -1.196629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6395248 0.1529074 0.1408043 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.2300913381 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.1532136856 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41050 LenP2D= 84461. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000093 0.000029 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20924643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2611 922. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2623 1288. Error on total polarization charges = 0.01175 SCF Done: E(RB3LYP) = -1718.52171763 A.U. after 12 cycles NFock= 12 Conv=0.37D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25248049D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41050 LenP2D= 84461. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.32D-01 1.48D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 1.32D-02 3.19D-02. 102 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-04 2.77D-03. 102 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.43D-06 1.88D-04. 102 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.34D-09 1.00D-05. 98 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.35D-11 6.00D-07. 44 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 4.36D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 652 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41050 LenP2D= 84461. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000918 -0.000004869 -0.000003340 2 6 0.000002899 -0.000003757 -0.000000287 3 6 -0.000224899 0.000140040 0.000045109 4 6 -0.000006636 0.000006695 -0.000002722 5 6 -0.000001485 -0.000001167 -0.000003219 6 6 -0.000002728 -0.000000777 0.000009554 7 1 0.000001367 -0.000003249 0.000003644 8 1 0.000000301 -0.000003146 0.000001342 9 1 0.000001068 -0.000000647 -0.000002420 10 1 0.000001297 -0.000004800 -0.000000704 11 1 -0.000002284 0.000003501 0.000000816 12 1 -0.000000400 0.000004051 0.000000475 13 1 -0.000001588 0.000003481 -0.000004376 14 1 0.000001955 -0.000000025 -0.000004040 15 6 -0.000063529 0.000064387 -0.000036489 16 1 -0.000002708 0.000004378 0.000005001 17 1 -0.000000246 -0.000000205 0.000003952 18 7 0.000229705 -0.000103634 -0.000017056 19 6 0.000104643 -0.000048540 0.000095292 20 8 -0.000051684 -0.000041239 -0.000081462 21 16 0.000056615 -0.000041494 -0.000026579 22 17 0.000009752 0.000001294 -0.000031244 23 8 0.000027571 0.000077473 0.000044430 24 8 -0.000088402 -0.000032938 -0.000013585 25 1 0.000000094 0.000000312 0.000002332 26 6 0.000002242 0.000004584 0.000003392 27 8 0.000002014 -0.000013067 0.000003686 28 6 -0.000001813 -0.000001288 0.000000572 29 1 0.000001078 -0.000005731 -0.000000330 30 1 -0.000000489 -0.000002800 0.000006921 31 8 0.000002927 0.000003311 -0.000000296 32 6 0.000000702 -0.000001734 0.000001483 33 1 0.000001092 0.000000315 -0.000004671 34 1 0.000001560 -0.000002174 0.000002352 35 1 -0.000000910 0.000003459 0.000002468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229705 RMS 0.000044116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00119 0.00147 0.00208 0.00296 0.00368 Eigenvalues --- 0.00432 0.00582 0.00681 0.00832 0.01016 Eigenvalues --- 0.01153 0.01246 0.01844 0.02233 0.02386 Eigenvalues --- 0.02655 0.02945 0.03154 0.03644 0.04237 Eigenvalues --- 0.04490 0.04759 0.04841 0.05068 0.05198 Eigenvalues --- 0.05255 0.05544 0.05701 0.05773 0.05928 Eigenvalues --- 0.06279 0.06445 0.06582 0.06845 0.07631 Eigenvalues --- 0.08213 0.08415 0.08995 0.09897 0.10752 Eigenvalues --- 0.11069 0.11274 0.11494 0.12212 0.12455 Eigenvalues --- 0.13254 0.13616 0.14561 0.14780 0.15539 Eigenvalues --- 0.16228 0.17095 0.17684 0.18599 0.19594 Eigenvalues --- 0.24288 0.25671 0.26730 0.27335 0.28912 Eigenvalues --- 0.29515 0.31157 0.35673 0.37592 0.40483 Eigenvalues --- 0.43511 0.44218 0.46916 0.52216 0.56849 Eigenvalues --- 0.60562 0.61324 0.63604 0.66942 0.68887 Eigenvalues --- 0.74568 0.74994 0.76219 0.77711 0.77998 Eigenvalues --- 0.81914 0.84155 0.85514 0.86720 0.88077 Eigenvalues --- 0.88536 0.90247 0.90636 0.95644 0.99257 Eigenvalues --- 1.07232 1.53148 1.55162 1.61756 Eigenvectors required to have negative eigenvalues: Z23 Y22 X23 X22 X20 1 0.26306 0.25722 -0.25293 0.24793 0.24161 Z22 Y10 Z24 Y9 Z20 1 0.22587 -0.21985 -0.21662 -0.21221 -0.20381 RFO step: Lambda0=8.913541927D-06 Lambda=-3.75666655D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.075 B after Tr= 0.000268 0.000418 0.000507 Rot= 1.000000 0.000145 0.000036 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92917 0.00000 0.00000 0.00042 0.00042 -1.92875 Y1 1.05017 -0.00000 0.00000 -0.00374 -0.00261 1.04755 Z1 2.89106 -0.00000 0.00000 -0.00104 -0.00097 2.89009 X2 -1.11204 0.00000 0.00000 0.00065 0.00057 -1.11146 Y2 3.54181 -0.00000 0.00000 -0.00288 -0.00206 3.53975 Z2 1.62332 -0.00000 0.00000 0.00084 0.00025 1.62357 X3 -0.06041 -0.00022 0.00000 0.00005 0.00018 -0.06023 Y3 3.22327 0.00014 0.00000 -0.00087 -0.00072 3.22255 Z3 -0.92145 0.00005 0.00000 0.00039 -0.00004 -0.92149 X4 -1.28124 -0.00001 0.00000 -0.00026 0.00011 -1.28114 Y4 1.40939 0.00001 0.00000 0.00055 0.00012 1.40951 Z4 -2.63744 -0.00000 0.00000 -0.00080 -0.00079 -2.63823 X5 -2.03218 -0.00000 0.00000 -0.00080 -0.00037 -2.03255 Y5 -1.09078 -0.00000 0.00000 -0.00027 -0.00037 -1.09116 Z5 -1.36123 -0.00000 0.00000 -0.00278 -0.00210 -1.36333 X6 -3.44836 -0.00000 0.00000 -0.00026 -0.00003 -3.44839 Y6 -0.67945 -0.00000 0.00000 -0.00200 -0.00147 -0.68092 Z6 1.14344 0.00001 0.00000 -0.00219 -0.00173 1.14171 X7 -2.82351 0.00000 0.00000 0.00077 0.00064 -2.82287 Y7 4.68590 -0.00000 0.00000 -0.00235 -0.00173 4.68416 Z7 1.32138 0.00000 0.00000 0.00203 0.00098 1.32236 X8 0.15729 0.00000 0.00000 0.00098 0.00075 0.15804 Y8 4.63272 -0.00000 0.00000 -0.00398 -0.00274 4.62999 Z8 2.81828 0.00000 0.00000 0.00150 0.00068 2.81896 X9 -0.23925 0.00000 0.00000 0.00034 0.00036 -0.23889 Y9 0.03694 -0.00000 0.00000 -0.00456 -0.00315 0.03379 Z9 3.49133 -0.00000 0.00000 -0.00218 -0.00170 3.48963 X10 -3.00363 0.00000 0.00000 0.00083 0.00067 -3.00296 Y10 1.50411 -0.00000 0.00000 -0.00493 -0.00338 1.50073 Z10 4.58502 -0.00000 0.00000 -0.00046 -0.00060 4.58442 X11 -0.13635 -0.00000 0.00000 -0.00043 0.00007 -0.13627 Y11 1.09187 0.00000 0.00000 0.00166 0.00083 1.09269 Z11 -4.31062 0.00000 0.00000 -0.00114 -0.00095 -4.31158 X12 -3.16738 -0.00000 0.00000 -0.00136 -0.00076 -3.16814 Y12 -2.20073 0.00000 0.00000 0.00116 0.00060 -2.20013 Z12 -2.66856 0.00000 0.00000 -0.00352 -0.00260 -2.67116 X13 -0.31168 -0.00000 0.00000 -0.00101 -0.00053 -0.31222 Y13 -2.15327 0.00000 0.00000 -0.00104 -0.00093 -2.15420 Z13 -0.97904 -0.00000 0.00000 -0.00401 -0.00290 -0.98194 X14 -3.67334 0.00000 0.00000 -0.00051 -0.00023 -3.67357 Y14 -2.51432 -0.00000 0.00000 -0.00267 -0.00190 -2.51622 Z14 2.04765 -0.00000 0.00000 -0.00363 -0.00266 2.04500 X15 2.16124 -0.00006 0.00000 -0.00026 -0.00016 2.16108 Y15 4.57220 0.00006 0.00000 0.00022 0.00030 4.57250 Z15 -1.64329 -0.00004 0.00000 0.00079 0.00013 -1.64317 X16 2.52369 -0.00000 0.00000 -0.00092 -0.00069 2.52300 Y16 4.63381 0.00000 0.00000 0.00153 0.00105 4.63487 Z16 -3.66027 0.00001 0.00000 0.00068 0.00003 -3.66024 X17 2.44068 -0.00000 0.00000 -0.00121 -0.00130 2.43938 Y17 6.35964 -0.00000 0.00000 0.00007 0.00044 6.36009 Z17 -0.68658 0.00000 0.00000 0.00137 0.00022 -0.68637 X18 4.25745 0.00023 0.00000 -0.00111 -0.00075 4.25669 Y18 0.46819 -0.00010 0.00000 -0.00014 0.00008 0.46828 Z18 -1.62962 -0.00002 0.00000 0.00173 0.00241 -1.62721 X19 4.30364 0.00010 0.00000 0.00099 0.00112 4.30475 Y19 2.66485 -0.00005 0.00000 0.00135 0.00193 2.66678 Z19 -0.39139 0.00010 0.00000 -0.00071 -0.00066 -0.39205 X20 5.45935 -0.00005 0.00000 0.00393 0.00388 5.46323 Y20 3.45547 -0.00004 0.00000 0.00268 0.00385 3.45932 Z20 1.40330 -0.00008 0.00000 -0.00318 -0.00328 1.40003 X21 6.19016 0.00006 0.00000 -0.00060 -0.00016 6.19000 Y21 -1.73175 -0.00004 0.00000 0.00025 0.00082 -1.73093 Z21 -0.86704 -0.00003 0.00000 0.00150 0.00295 -0.86409 X22 5.07481 0.00001 0.00000 0.00506 0.00529 5.08010 Y22 -2.65370 0.00000 0.00000 0.00499 0.00657 -2.64714 Z22 2.88663 -0.00003 0.00000 0.00432 0.00595 2.89258 X23 5.55669 0.00003 0.00000 -0.00345 -0.00276 5.55392 Y23 -3.93815 0.00008 0.00000 -0.00131 -0.00120 -3.93935 Z23 -2.30581 0.00004 0.00000 0.00514 0.00718 -2.29862 X24 8.78626 -0.00009 0.00000 -0.00007 0.00031 8.78657 Y24 -0.97403 -0.00003 0.00000 -0.00028 0.00050 -0.97352 Z24 -0.66972 -0.00001 0.00000 -0.00346 -0.00205 -0.67177 X25 -3.00523 0.00000 0.00000 -0.00006 0.00029 -3.00494 Y25 2.40455 0.00000 0.00000 0.00147 0.00075 2.40531 Z25 -3.24985 0.00000 0.00000 0.00004 -0.00036 -3.25021 X26 -6.07280 0.00000 0.00000 -0.00011 0.00010 -6.07270 Y26 0.33341 0.00000 0.00000 -0.00095 -0.00074 0.33266 Z26 0.60883 0.00000 0.00000 -0.00092 -0.00094 0.60789 X27 -6.60912 0.00000 0.00000 0.00064 0.00072 -6.60840 Y27 2.55510 -0.00001 0.00000 -0.00070 -0.00058 2.55452 Z27 0.43552 0.00000 0.00000 -0.00014 -0.00084 0.43468 X28 -10.29143 -0.00000 0.00000 -0.00093 -0.00058 -10.29201 Y28 -0.81926 -0.00000 0.00000 0.00089 0.00052 -0.81873 Z28 -0.42055 0.00000 0.00000 0.00043 0.00044 -0.42011 X29 -11.05125 0.00000 0.00000 0.00004 0.00020 -11.05104 Y29 0.36495 -0.00001 0.00000 0.00060 0.00062 0.36557 Z29 1.08130 -0.00000 0.00000 0.00114 0.00075 1.08206 X30 -10.21402 -0.00000 0.00000 -0.00119 -0.00079 -10.21481 Y30 0.29919 -0.00000 0.00000 0.00148 0.00063 0.29981 Z30 -2.14668 0.00001 0.00000 0.00081 0.00050 -2.14618 X31 -7.72947 0.00000 0.00000 -0.00092 -0.00057 -7.73005 Y31 -1.53259 0.00000 0.00000 -0.00024 -0.00024 -1.53283 Z31 0.25894 -0.00000 0.00000 -0.00078 -0.00038 0.25856 X32 -11.79098 0.00000 0.00000 -0.00188 -0.00135 -11.79233 Y32 -3.22035 -0.00000 0.00000 0.00152 0.00096 -3.21938 Z32 -0.76040 0.00000 0.00000 0.00012 0.00072 -0.75969 X33 -11.83061 0.00000 0.00000 -0.00158 -0.00110 -11.83172 Y33 -4.31877 0.00000 0.00000 0.00089 0.00083 -4.31794 Z33 0.98081 -0.00000 0.00000 -0.00027 0.00064 0.98145 X34 -13.72984 0.00000 0.00000 -0.00192 -0.00138 -13.73123 Y34 -2.74988 -0.00000 0.00000 0.00237 0.00154 -2.74835 Z34 -1.27305 0.00000 0.00000 0.00105 0.00137 -1.27168 X35 -10.99032 -0.00000 0.00000 -0.00285 -0.00214 -10.99247 Y35 -4.38533 0.00000 0.00000 0.00181 0.00087 -4.38446 Z35 -2.25776 0.00000 0.00000 -0.00062 0.00037 -2.25739 Item Value Threshold Converged? Maximum Force 0.000230 0.000015 NO RMS Force 0.000044 0.000010 NO Maximum Displacement 0.007182 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 4.823100D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020650 0.554342 1.529372 2 6 0 -0.588160 1.873156 0.859157 3 6 0 -0.031870 1.705301 -0.487631 4 6 0 -0.677948 0.745878 -1.396092 5 6 0 -1.075580 -0.577416 -0.721446 6 6 0 -1.824809 -0.360328 0.604166 7 1 0 -1.493798 2.478752 0.699761 8 1 0 0.083632 2.450084 1.491729 9 1 0 -0.126417 0.017882 1.846632 10 1 0 -1.589097 0.794153 2.425971 11 1 0 -0.072113 0.578228 -2.281589 12 1 0 -1.676507 -1.164257 -1.413518 13 1 0 -0.165219 -1.139952 -0.519622 14 1 0 -1.943968 -1.331525 1.082166 15 6 0 1.143592 2.419660 -0.869526 16 1 0 1.335115 2.452665 -1.936915 17 1 0 1.290864 3.365612 -0.363210 18 7 0 2.252545 0.247802 -0.861083 19 6 0 2.277977 1.411197 -0.207463 20 8 0 2.891018 1.830594 0.740862 21 16 0 3.275609 -0.915971 -0.457258 22 17 0 2.688274 -1.400805 1.530689 23 8 0 2.939010 -2.084614 -1.216379 24 8 0 4.649654 -0.515167 -0.355483 25 1 0 -1.590148 1.272834 -1.719936 26 6 0 -3.213534 0.176038 0.321683 27 8 0 -3.497017 1.351794 0.230021 28 6 0 -5.446299 -0.433256 -0.222314 29 1 0 -5.847960 0.193451 0.572601 30 1 0 -5.405446 0.158655 -1.135710 31 8 0 -4.090565 -0.811137 0.136825 32 6 0 -6.240231 -1.703625 -0.402009 33 1 0 -6.261074 -2.284955 0.519359 34 1 0 -7.266252 -1.454362 -0.672943 35 1 0 -5.816962 -2.320157 -1.194558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541268 0.000000 3 C 2.524023 1.466789 0.000000 4 C 2.951689 2.522889 1.470786 0.000000 5 C 2.519935 2.956549 2.520871 1.537649 0.000000 6 C 1.529477 2.565691 2.945076 2.557345 1.538089 7 H 2.148366 1.101060 2.036016 2.839201 3.396306 8 H 2.194242 1.088255 2.117997 3.438581 3.925261 9 H 1.089998 2.151826 2.881857 3.368891 2.801840 10 H 1.088362 2.149658 3.426984 3.929464 3.471473 11 H 3.927303 3.436194 2.119009 1.085931 2.185521 12 H 3.470494 3.946571 3.434597 2.155467 1.088329 13 H 2.792985 3.340468 2.848555 2.141833 1.089007 14 H 2.146859 3.486822 3.916975 3.472777 2.139111 15 C 3.730692 2.507185 1.427538 2.529195 3.732173 16 H 4.600913 3.442795 2.127822 2.694074 4.058350 17 H 4.102219 2.693017 2.126438 3.435996 4.612576 18 N 4.064732 3.697379 2.735384 3.020283 3.431749 19 C 3.825145 3.092867 2.345290 3.254687 3.932570 20 O 4.189476 3.481449 3.173037 4.298919 4.865259 21 S 4.956446 4.943773 4.220357 4.390190 4.372329 22 Cl 4.192698 4.680256 4.595725 4.950328 4.462810 23 O 5.493828 5.693218 4.870386 4.596344 4.316658 24 O 6.070327 5.883377 5.183108 5.572831 5.737255 25 H 3.376175 2.831269 2.033183 1.102118 2.164530 26 C 2.531870 3.172014 3.621687 3.115231 2.495328 27 O 2.908030 3.021436 3.556295 3.310367 3.238904 28 C 4.861083 5.485492 5.827509 5.050275 4.401489 29 H 4.934427 5.528925 6.102186 5.559672 5.004439 30 H 5.146423 5.488647 5.629159 4.770939 4.411480 31 O 3.637045 4.471469 4.816161 4.052170 3.143468 32 C 6.006053 6.806600 7.083209 6.158511 5.295660 33 H 6.045145 7.041825 7.465865 6.635224 5.598628 34 H 6.920450 7.616864 7.896460 6.983534 6.252664 35 H 6.219899 7.010134 7.083173 5.987541 5.073627 6 7 8 9 10 6 C 0.000000 7 H 2.859909 0.000000 8 H 3.511173 1.765311 0.000000 9 H 2.138059 3.039889 2.466919 0.000000 10 H 2.169645 2.413867 2.532378 1.754327 0.000000 11 H 3.504341 3.810725 4.214977 4.166430 4.950654 12 H 2.177003 4.215548 4.960042 3.798526 4.310995 13 H 2.150569 4.043146 4.122599 2.634623 3.800618 14 H 1.088994 3.855788 4.310392 2.389309 2.539734 15 C 4.325680 3.069525 2.588430 3.841741 4.579319 16 H 4.935093 3.867233 3.649906 4.730694 5.507854 17 H 4.952359 3.109787 2.395078 4.254337 4.762994 18 N 4.375111 4.631249 3.884580 3.611654 5.085414 19 C 4.542015 4.023558 2.963392 3.455683 4.719108 20 O 5.201716 4.432653 2.971361 3.689657 4.897472 21 S 5.239239 5.967419 5.031660 4.213523 5.907868 22 Cl 4.723235 5.764645 4.649196 3.167803 4.890325 23 O 5.383448 6.644223 6.004209 4.816572 6.485196 24 O 6.547027 6.915135 5.749214 5.286237 6.955057 25 H 2.850217 2.705265 3.808182 4.054358 4.173449 26 C 1.515270 2.898780 4.172721 3.446850 2.729265 27 O 2.422319 2.345970 3.952113 3.969092 2.961978 28 C 3.715317 4.995225 6.467746 5.725837 4.837143 29 H 4.061208 4.919095 6.412564 5.864301 4.683346 30 H 4.014658 4.904365 6.502620 6.064843 5.258702 31 O 2.356966 4.228884 5.467655 4.396041 3.751597 32 C 4.723642 6.421433 7.799410 6.737855 5.989107 33 H 4.836510 6.741837 7.976302 6.685710 5.911297 34 H 5.695368 7.118632 8.599494 7.713170 6.847567 35 H 4.797251 6.731100 8.049121 6.862766 6.378243 11 12 13 14 15 11 H 0.000000 12 H 2.522673 0.000000 13 H 2.462791 1.756027 0.000000 14 H 4.297190 2.515542 2.401327 0.000000 15 C 2.619682 4.592749 3.808708 5.235793 0.000000 16 H 2.369094 4.735603 4.143262 5.846994 1.084937 17 H 3.647930 5.516171 4.737589 5.883566 1.082991 18 N 2.744277 4.211478 2.808566 4.886842 2.438610 19 C 3.243264 4.870880 3.546127 5.197162 1.655946 20 O 4.414043 5.871351 4.444496 5.787277 2.448233 21 S 4.094882 5.049706 3.448675 5.457701 3.980189 22 Cl 5.105856 5.270258 3.523385 4.654422 4.768965 23 O 4.158397 4.710511 3.318750 5.449214 4.861309 24 O 5.215408 6.446787 4.858014 6.797730 4.601078 25 H 1.761352 2.457796 3.048395 3.841830 3.084111 26 C 4.099671 2.677642 3.425178 2.112553 5.043547 27 O 4.317008 3.513686 4.227486 3.215325 4.887187 28 C 5.843422 4.020530 5.336442 3.843810 7.210040 29 H 6.454057 4.815502 5.938388 4.222127 7.477803 30 H 5.471153 3.966391 5.433776 4.372807 6.933462 31 O 4.891525 2.890663 3.993417 2.402572 6.232751 32 C 6.839982 4.705492 6.102240 4.560604 8.470000 33 H 7.371998 5.100023 6.288876 4.456813 8.882087 34 H 7.646881 5.646048 7.109643 5.605551 9.261326 35 H 6.525761 4.304349 5.812970 4.600103 8.427385 16 17 18 19 20 16 H 0.000000 17 H 1.819883 0.000000 18 N 2.619258 3.300523 0.000000 19 C 2.228149 2.195083 1.334674 0.000000 20 O 3.158843 2.477045 2.340749 1.204587 0.000000 21 S 4.159641 4.720171 1.601281 2.544284 3.021096 22 Cl 5.357662 5.315857 2.937403 3.331196 3.332697 23 O 4.866061 5.757539 2.457160 3.698050 4.377436 24 O 4.721771 5.132443 2.565907 3.059025 3.130074 25 H 3.161684 3.810597 4.068736 4.155612 5.142710 26 C 5.565474 5.561660 5.593041 5.653522 6.338676 27 O 5.408977 5.227924 5.955399 5.791846 6.426289 28 C 7.566768 7.735671 7.755261 7.941453 8.692731 29 H 7.937146 7.867728 8.226578 8.253621 8.892597 30 H 7.165164 7.464710 7.663433 7.839994 8.668807 31 O 6.662643 6.830450 6.507858 6.753935 7.489065 32 C 8.775908 9.078329 8.726172 9.071926 9.857817 33 H 9.283341 9.473098 8.989004 9.333017 10.037310 34 H 9.531317 9.826103 9.671621 9.975992 10.768468 35 H 8.630361 9.140038 8.474820 8.968021 9.838876 21 22 23 24 25 21 S 0.000000 22 Cl 2.128840 0.000000 23 O 1.433628 2.841980 0.000000 24 O 1.434922 2.861644 2.476007 0.000000 25 H 5.482774 6.001650 5.660327 6.632782 0.000000 26 C 6.626327 6.227316 6.732755 7.922502 2.829585 27 O 7.175206 6.893937 7.437972 8.378341 2.728501 28 C 8.738415 8.377378 8.603985 10.097163 4.474765 29 H 9.248294 8.736525 9.252074 10.562356 4.954771 30 H 8.773587 8.663135 8.641106 10.107810 4.017364 31 O 7.390835 6.945734 7.271027 8.759074 3.747344 32 C 9.548543 9.140308 9.223168 10.954642 5.676224 33 H 9.683812 9.049605 9.364533 11.087898 6.284096 34 H 10.557804 10.195659 10.239136 11.957076 6.383725 35 H 9.229854 8.978375 8.759167 10.654205 5.572393 26 27 28 29 30 26 C 0.000000 27 O 1.212916 0.000000 28 C 2.377480 2.681550 0.000000 29 H 2.646406 2.643114 1.089028 0.000000 30 H 2.632257 2.632661 1.089183 1.765037 0.000000 31 O 1.333368 2.244829 1.452512 2.070636 2.070931 32 C 3.635624 4.154548 1.508793 2.168556 2.168703 33 H 3.922125 4.577081 2.154699 2.513164 3.072879 34 H 4.480179 4.785080 2.134936 2.505638 2.505709 35 H 3.912520 4.571082 2.154772 3.072789 2.513427 31 32 33 34 35 31 O 0.000000 32 C 2.389130 0.000000 33 H 2.651335 1.089632 0.000000 34 H 3.339828 1.090071 1.766876 0.000000 35 H 2.651446 1.089680 1.770872 1.766953 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019660 0.547658 1.530243 2 6 0 -0.586718 1.868410 0.864149 3 6 0 -0.032511 1.704799 -0.484019 4 6 0 -0.680891 0.749325 -1.394998 5 6 0 -1.078974 -0.575960 -0.724537 6 6 0 -1.826097 -0.362837 0.602905 7 1 0 -1.491937 2.475531 0.708209 8 1 0 0.086580 2.442356 1.497833 9 1 0 -0.125550 0.009119 1.844310 10 1 0 -1.586585 0.784853 2.428501 11 1 0 -0.076487 0.584211 -2.281947 12 1 0 -1.681501 -1.159679 -1.417857 13 1 0 -0.168927 -1.140178 -0.526022 14 1 0 -1.945613 -1.335615 1.077588 15 6 0 1.143168 2.419281 -0.865017 16 1 0 1.333217 2.455911 -1.932550 17 1 0 1.292160 3.363254 -0.355522 18 7 0 2.249825 0.246235 -0.865932 19 6 0 2.277417 1.407251 -0.208181 20 8 0 2.892242 1.822595 0.740771 21 16 0 3.272222 -0.920060 -0.467733 22 17 0 2.687183 -1.411399 1.519294 23 8 0 2.933309 -2.085616 -1.230561 24 8 0 4.646834 -0.521076 -0.366469 25 1 0 -1.592987 1.278403 -1.715657 26 6 0 -3.214650 0.176008 0.324315 27 8 0 -3.497013 1.352383 0.237272 28 6 0 -5.448828 -0.428971 -0.218698 29 1 0 -5.848699 0.195305 0.579028 30 1 0 -5.408637 0.166169 -1.130023 31 8 0 -4.092989 -0.809571 0.137163 32 6 0 -6.244362 -1.697847 -0.401820 33 1 0 -6.264520 -2.282456 0.517486 34 1 0 -7.270499 -1.446530 -0.670405 35 1 0 -5.822869 -2.311979 -1.197174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6396807 0.1528714 0.1407864 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.1890731772 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.1121992225 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000111 -0.000084 0.000038 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 20940492. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 2620 1628. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2625 1289. Error on total polarization charges = 0.01176 SCF Done: E(RB3LYP) = -1718.52171747 A.U. after 12 cycles NFock= 12 Conv=0.29D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25235972D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84459. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001247 -0.000005087 -0.000002867 2 6 0.000002674 -0.000003972 -0.000000156 3 6 -0.000208923 0.000130665 0.000041777 4 6 -0.000006595 0.000006224 -0.000002423 5 6 -0.000002002 -0.000001105 -0.000003166 6 6 -0.000002435 -0.000000982 0.000008819 7 1 0.000001715 -0.000003568 0.000003777 8 1 0.000000410 -0.000003334 0.000001237 9 1 0.000001237 -0.000000550 -0.000002424 10 1 0.000001224 -0.000004580 -0.000000644 11 1 -0.000002279 0.000003264 0.000001038 12 1 -0.000000438 0.000004132 0.000000494 13 1 -0.000001336 0.000003471 -0.000004118 14 1 0.000001711 0.000000196 -0.000003887 15 6 -0.000058457 0.000059867 -0.000033438 16 1 -0.000002628 0.000004298 0.000004879 17 1 -0.000000187 -0.000000168 0.000003847 18 7 0.000213147 -0.000094594 -0.000015130 19 6 0.000097878 -0.000044275 0.000090082 20 8 -0.000049845 -0.000039597 -0.000077880 21 16 0.000054103 -0.000038877 -0.000025911 22 17 0.000009420 0.000000914 -0.000030761 23 8 0.000026527 0.000074209 0.000041819 24 8 -0.000084653 -0.000031469 -0.000013259 25 1 0.000000167 0.000000278 0.000002312 26 6 0.000002349 0.000004238 0.000003488 27 8 0.000001920 -0.000012654 0.000003999 28 6 -0.000001625 -0.000001346 0.000000819 29 1 0.000001033 -0.000005584 -0.000000279 30 1 -0.000000501 -0.000002633 0.000006577 31 8 0.000002668 0.000002956 -0.000000297 32 6 0.000000723 -0.000001739 0.000001399 33 1 0.000001067 0.000000215 -0.000004384 34 1 0.000001566 -0.000002124 0.000002290 35 1 -0.000000880 0.000003309 0.000002370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213147 RMS 0.000041203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00119 0.00148 0.00208 0.00296 0.00368 Eigenvalues --- 0.00432 0.00582 0.00681 0.00832 0.01016 Eigenvalues --- 0.01153 0.01246 0.01844 0.02233 0.02386 Eigenvalues --- 0.02655 0.02945 0.03154 0.03644 0.04237 Eigenvalues --- 0.04490 0.04759 0.04841 0.05068 0.05198 Eigenvalues --- 0.05255 0.05544 0.05701 0.05773 0.05928 Eigenvalues --- 0.06279 0.06445 0.06582 0.06845 0.07631 Eigenvalues --- 0.08213 0.08415 0.08995 0.09897 0.10752 Eigenvalues --- 0.11069 0.11274 0.11494 0.12213 0.12456 Eigenvalues --- 0.13254 0.13616 0.14561 0.14780 0.15540 Eigenvalues --- 0.16228 0.17095 0.17684 0.18599 0.19594 Eigenvalues --- 0.24288 0.25671 0.26730 0.27335 0.28912 Eigenvalues --- 0.29515 0.31157 0.35673 0.37592 0.40482 Eigenvalues --- 0.43510 0.44218 0.46916 0.52216 0.56849 Eigenvalues --- 0.60562 0.61324 0.63604 0.66942 0.68887 Eigenvalues --- 0.74569 0.74994 0.76220 0.77711 0.77998 Eigenvalues --- 0.81914 0.84155 0.85514 0.86720 0.88077 Eigenvalues --- 0.88536 0.90247 0.90636 0.95644 0.99257 Eigenvalues --- 1.07231 1.53148 1.55161 1.61757 Eigenvectors required to have negative eigenvalues: Z23 Y22 X23 X22 X20 1 0.26303 0.25720 -0.25292 0.24794 0.24160 Z22 Y10 Z24 Y9 Z20 1 0.22585 -0.21987 -0.21663 -0.21221 -0.20380 RFO step: Lambda0=7.817496253D-06 Lambda=-3.24644440D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.079 B after Tr= 0.000266 0.000418 0.000508 Rot= 1.000000 0.000145 0.000036 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92875 0.00000 0.00000 0.00043 0.00042 -1.92833 Y1 1.04755 -0.00001 0.00000 -0.00375 -0.00262 1.04493 Z1 2.89009 -0.00000 0.00000 -0.00104 -0.00097 2.88912 X2 -1.11146 0.00000 0.00000 0.00066 0.00058 -1.11088 Y2 3.53975 -0.00000 0.00000 -0.00288 -0.00207 3.53769 Z2 1.62357 -0.00000 0.00000 0.00084 0.00025 1.62382 X3 -0.06023 -0.00021 0.00000 0.00006 0.00018 -0.06004 Y3 3.22255 0.00013 0.00000 -0.00087 -0.00072 3.22183 Z3 -0.92149 0.00004 0.00000 0.00039 -0.00004 -0.92153 X4 -1.28114 -0.00001 0.00000 -0.00026 0.00011 -1.28103 Y4 1.40951 0.00001 0.00000 0.00055 0.00012 1.40962 Z4 -2.63823 -0.00000 0.00000 -0.00080 -0.00079 -2.63903 X5 -2.03255 -0.00000 0.00000 -0.00080 -0.00037 -2.03292 Y5 -1.09116 -0.00000 0.00000 -0.00027 -0.00037 -1.09153 Z5 -1.36333 -0.00000 0.00000 -0.00279 -0.00211 -1.36544 X6 -3.44839 -0.00000 0.00000 -0.00025 -0.00003 -3.44841 Y6 -0.68092 -0.00000 0.00000 -0.00200 -0.00147 -0.68240 Z6 1.14171 0.00001 0.00000 -0.00219 -0.00173 1.13998 X7 -2.82287 0.00000 0.00000 0.00078 0.00065 -2.82222 Y7 4.68416 -0.00000 0.00000 -0.00236 -0.00174 4.68242 Z7 1.32236 0.00000 0.00000 0.00203 0.00098 1.32334 X8 0.15804 0.00000 0.00000 0.00099 0.00076 0.15880 Y8 4.62999 -0.00000 0.00000 -0.00399 -0.00274 4.62725 Z8 2.81896 0.00000 0.00000 0.00150 0.00068 2.81964 X9 -0.23889 0.00000 0.00000 0.00035 0.00036 -0.23853 Y9 0.03379 -0.00000 0.00000 -0.00456 -0.00315 0.03064 Z9 3.48963 -0.00000 0.00000 -0.00219 -0.00171 3.48792 X10 -3.00296 0.00000 0.00000 0.00083 0.00068 -3.00228 Y10 1.50073 -0.00000 0.00000 -0.00494 -0.00339 1.49735 Z10 4.58442 -0.00000 0.00000 -0.00046 -0.00060 4.58382 X11 -0.13627 -0.00000 0.00000 -0.00043 0.00007 -0.13620 Y11 1.09269 0.00000 0.00000 0.00167 0.00083 1.09352 Z11 -4.31158 0.00000 0.00000 -0.00114 -0.00096 -4.31254 X12 -3.16814 -0.00000 0.00000 -0.00136 -0.00076 -3.16890 Y12 -2.20013 0.00000 0.00000 0.00116 0.00061 -2.19952 Z12 -2.67116 0.00000 0.00000 -0.00352 -0.00261 -2.67377 X13 -0.31222 -0.00000 0.00000 -0.00101 -0.00053 -0.31275 Y13 -2.15420 0.00000 0.00000 -0.00104 -0.00093 -2.15513 Z13 -0.98194 -0.00000 0.00000 -0.00402 -0.00291 -0.98485 X14 -3.67357 0.00000 0.00000 -0.00050 -0.00022 -3.67379 Y14 -2.51622 0.00000 0.00000 -0.00268 -0.00190 -2.51812 Z14 2.04500 -0.00000 0.00000 -0.00363 -0.00266 2.04234 X15 2.16108 -0.00006 0.00000 -0.00026 -0.00016 2.16091 Y15 4.57250 0.00006 0.00000 0.00022 0.00030 4.57280 Z15 -1.64317 -0.00003 0.00000 0.00078 0.00012 -1.64304 X16 2.52300 -0.00000 0.00000 -0.00092 -0.00069 2.52232 Y16 4.63487 0.00000 0.00000 0.00154 0.00106 4.63592 Z16 -3.66024 0.00000 0.00000 0.00068 0.00003 -3.66021 X17 2.43938 -0.00000 0.00000 -0.00122 -0.00131 2.43807 Y17 6.36009 -0.00000 0.00000 0.00007 0.00045 6.36053 Z17 -0.68637 0.00000 0.00000 0.00137 0.00021 -0.68615 X18 4.25669 0.00021 0.00000 -0.00111 -0.00076 4.25594 Y18 0.46828 -0.00009 0.00000 -0.00013 0.00009 0.46837 Z18 -1.62721 -0.00002 0.00000 0.00173 0.00241 -1.62480 X19 4.30475 0.00010 0.00000 0.00099 0.00111 4.30587 Y19 2.66678 -0.00004 0.00000 0.00135 0.00193 2.66871 Z19 -0.39205 0.00009 0.00000 -0.00071 -0.00066 -0.39271 X20 5.46323 -0.00005 0.00000 0.00393 0.00387 5.46711 Y20 3.45932 -0.00004 0.00000 0.00269 0.00386 3.46318 Z20 1.40003 -0.00008 0.00000 -0.00317 -0.00327 1.39675 X21 6.19000 0.00005 0.00000 -0.00061 -0.00017 6.18983 Y21 -1.73093 -0.00004 0.00000 0.00026 0.00082 -1.73011 Z21 -0.86409 -0.00003 0.00000 0.00150 0.00296 -0.86114 X22 5.08010 0.00001 0.00000 0.00503 0.00526 5.08536 Y22 -2.64714 0.00000 0.00000 0.00498 0.00656 -2.64057 Z22 2.89258 -0.00003 0.00000 0.00431 0.00595 2.89853 X23 5.55392 0.00003 0.00000 -0.00345 -0.00276 5.55116 Y23 -3.93935 0.00007 0.00000 -0.00130 -0.00119 -3.94054 Z23 -2.29862 0.00004 0.00000 0.00513 0.00718 -2.29144 X24 8.78657 -0.00008 0.00000 -0.00008 0.00030 8.78687 Y24 -0.97352 -0.00003 0.00000 -0.00028 0.00050 -0.97302 Z24 -0.67177 -0.00001 0.00000 -0.00345 -0.00203 -0.67379 X25 -3.00494 0.00000 0.00000 -0.00006 0.00029 -3.00465 Y25 2.40531 0.00000 0.00000 0.00147 0.00076 2.40606 Z25 -3.25021 0.00000 0.00000 0.00004 -0.00036 -3.25057 X26 -6.07270 0.00000 0.00000 -0.00010 0.00010 -6.07260 Y26 0.33266 0.00000 0.00000 -0.00095 -0.00074 0.33192 Z26 0.60789 0.00000 0.00000 -0.00092 -0.00094 0.60695 X27 -6.60840 0.00000 0.00000 0.00065 0.00072 -6.60768 Y27 2.55452 -0.00001 0.00000 -0.00070 -0.00058 2.55394 Z27 0.43468 0.00000 0.00000 -0.00014 -0.00084 0.43384 X28 -10.29201 -0.00000 0.00000 -0.00093 -0.00058 -10.29259 Y28 -0.81873 -0.00000 0.00000 0.00088 0.00052 -0.81821 Z28 -0.42011 0.00000 0.00000 0.00043 0.00043 -0.41968 X29 -11.05104 0.00000 0.00000 0.00004 0.00021 -11.05083 Y29 0.36557 -0.00001 0.00000 0.00060 0.00063 0.36620 Z29 1.08206 -0.00000 0.00000 0.00114 0.00075 1.08281 X30 -10.21481 -0.00000 0.00000 -0.00119 -0.00079 -10.21560 Y30 0.29981 -0.00000 0.00000 0.00148 0.00062 0.30043 Z30 -2.14618 0.00001 0.00000 0.00080 0.00049 -2.14569 X31 -7.73005 0.00000 0.00000 -0.00092 -0.00057 -7.73062 Y31 -1.53283 0.00000 0.00000 -0.00024 -0.00024 -1.53307 Z31 0.25856 -0.00000 0.00000 -0.00078 -0.00038 0.25818 X32 -11.79233 0.00000 0.00000 -0.00188 -0.00135 -11.79368 Y32 -3.21938 -0.00000 0.00000 0.00152 0.00096 -3.21842 Z32 -0.75969 0.00000 0.00000 0.00013 0.00073 -0.75896 X33 -11.83172 0.00000 0.00000 -0.00158 -0.00110 -11.83282 Y33 -4.31794 0.00000 0.00000 0.00090 0.00084 -4.31710 Z33 0.98145 -0.00000 0.00000 -0.00025 0.00065 0.98210 X34 -13.73123 0.00000 0.00000 -0.00192 -0.00138 -13.73261 Y34 -2.74835 -0.00000 0.00000 0.00237 0.00154 -2.74681 Z34 -1.27168 0.00000 0.00000 0.00106 0.00138 -1.27030 X35 -10.99247 -0.00000 0.00000 -0.00285 -0.00215 -10.99461 Y35 -4.38446 0.00000 0.00000 0.00180 0.00086 -4.38360 Z35 -2.25739 0.00000 0.00000 -0.00060 0.00038 -2.25700 Item Value Threshold Converged? Maximum Force 0.000213 0.000015 NO RMS Force 0.000041 0.000010 NO Maximum Displacement 0.007179 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 4.612048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020426 0.552955 1.528857 2 6 0 -0.587854 1.872063 0.859288 3 6 0 -0.031774 1.704918 -0.487653 4 6 0 -0.677890 0.745941 -1.396513 5 6 0 -1.075774 -0.577613 -0.722561 6 6 0 -1.824823 -0.361109 0.603250 7 1 0 -1.493455 2.477832 0.700280 8 1 0 0.084034 2.448634 1.492090 9 1 0 -0.126226 0.016214 1.845729 10 1 0 -1.588740 0.792361 2.425651 11 1 0 -0.072074 0.578665 -2.282096 12 1 0 -1.676907 -1.163937 -1.414898 13 1 0 -0.165502 -1.140445 -0.521161 14 1 0 -1.944087 -1.332532 1.080758 15 6 0 1.143505 2.419820 -0.869460 16 1 0 1.334752 2.453225 -1.936900 17 1 0 1.290171 3.365848 -0.363097 18 7 0 2.252145 0.247850 -0.859808 19 6 0 2.278567 1.412220 -0.207812 20 8 0 2.893068 1.832636 0.739129 21 16 0 3.275519 -0.915536 -0.455693 22 17 0 2.691058 -1.397332 1.533837 23 8 0 2.937547 -2.085244 -1.212580 24 8 0 4.649811 -0.514900 -0.356555 25 1 0 -1.589995 1.273234 -1.720129 26 6 0 -3.213480 0.175645 0.321185 27 8 0 -3.496635 1.351487 0.229576 28 6 0 -5.446606 -0.432979 -0.222085 29 1 0 -5.847849 0.193783 0.572997 30 1 0 -5.405864 0.158983 -1.135451 31 8 0 -4.090867 -0.811264 0.136623 32 6 0 -6.240946 -1.703115 -0.401625 33 1 0 -6.261658 -2.284509 0.519705 34 1 0 -7.266984 -1.453548 -0.672216 35 1 0 -5.818098 -2.319702 -1.194355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541261 0.000000 3 C 2.524037 1.466770 0.000000 4 C 2.951671 2.522874 1.470758 0.000000 5 C 2.519947 2.956557 2.520926 1.537634 0.000000 6 C 1.529482 2.565678 2.945090 2.557354 1.538091 7 H 2.148359 1.101070 2.035951 2.839213 3.396275 8 H 2.194261 1.088258 2.117996 3.438563 3.925304 9 H 1.089997 2.151823 2.881894 3.368822 2.801854 10 H 1.088363 2.149656 3.426987 3.929470 3.471484 11 H 3.927263 3.436161 2.118984 1.085934 2.185530 12 H 3.470501 3.946549 3.434614 2.155460 1.088331 13 H 2.793040 3.340542 2.848700 2.141783 1.089007 14 H 2.146859 3.486810 3.917008 3.472776 2.139119 15 C 3.730912 2.507232 1.427635 2.529256 3.732477 16 H 4.601018 3.442794 2.127834 2.693988 4.058478 17 H 4.102526 2.693065 2.126439 3.435859 4.612787 18 N 4.063070 3.695802 2.734563 3.020141 3.431512 19 C 3.825926 3.092980 2.345561 3.255392 3.933956 20 O 4.192456 3.483218 3.174273 4.300420 4.868013 21 S 4.954801 4.942219 4.219714 4.390341 4.372546 22 Cl 4.192703 4.679232 4.596105 4.952815 4.466799 23 O 5.490094 5.690463 4.869056 4.595740 4.315069 24 O 6.070147 5.882942 5.182858 5.572758 5.737614 25 H 3.376258 2.831303 2.033077 1.102134 2.164532 26 C 2.531861 3.171956 3.621623 3.115276 2.495314 27 O 2.908159 3.021348 3.555924 3.310011 3.238605 28 C 4.860960 5.485441 5.827653 5.050721 4.401769 29 H 4.934236 5.528665 6.102069 5.559885 5.004621 30 H 5.146437 5.488793 5.629422 4.771415 4.411658 31 O 3.636897 4.471419 4.816340 4.052629 3.143815 32 C 6.005867 6.806559 7.083495 6.159161 5.296107 33 H 6.044841 7.041623 7.466040 6.635810 5.599117 34 H 6.920278 7.616821 7.896723 6.984161 6.253069 35 H 6.219782 7.010263 7.083681 5.988386 5.074159 6 7 8 9 10 6 C 0.000000 7 H 2.859861 0.000000 8 H 3.511186 1.765302 0.000000 9 H 2.138073 3.039891 2.466969 0.000000 10 H 2.169648 2.413876 2.532380 1.754326 0.000000 11 H 3.504357 3.810738 4.214930 4.166320 4.950638 12 H 2.177000 4.215461 4.960056 3.798559 4.310996 13 H 2.150583 4.043180 4.122734 2.634685 3.800663 14 H 1.088991 3.855737 4.310416 2.389333 2.539720 15 C 4.325900 3.069366 2.588480 3.842108 4.579469 16 H 4.935155 3.867051 3.649971 4.730937 5.507915 17 H 4.952496 3.109328 2.395364 4.255014 4.763200 18 N 4.374133 4.629927 3.882729 3.609742 5.083614 19 C 4.543162 4.023470 2.963072 3.456717 4.719683 20 O 5.204755 4.433890 2.972722 3.693250 4.900319 21 S 5.238534 5.966099 5.029619 4.211481 5.905935 22 Cl 4.725772 5.763841 4.646479 3.167408 4.889453 23 O 5.380525 6.641873 6.001152 4.812077 6.481096 24 O 6.547195 6.914700 5.748595 5.286083 6.954791 25 H 2.850317 2.705320 3.808187 4.054388 4.173575 26 C 1.515267 2.898666 4.172661 3.446852 2.729267 27 O 2.422307 2.345835 3.952071 3.969201 2.962335 28 C 3.715328 4.995096 6.467617 5.725737 4.836848 29 H 4.061227 4.918722 6.412201 5.864158 4.683016 30 H 4.014652 4.904478 6.502726 6.064848 5.258617 31 O 2.356976 4.228760 5.467543 4.395923 3.751254 32 C 4.723653 6.421306 7.799266 6.737691 5.988648 33 H 4.836523 6.741532 7.975963 6.685446 5.910662 34 H 5.695380 7.118506 8.599343 7.713019 6.847141 35 H 4.797261 6.731159 8.049172 6.862653 6.377840 11 12 13 14 15 11 H 0.000000 12 H 2.522734 0.000000 13 H 2.462714 1.756036 0.000000 14 H 4.297196 2.515572 2.401334 0.000000 15 C 2.619737 4.592988 3.809238 5.236098 0.000000 16 H 2.369028 4.735657 4.143615 5.847137 1.084951 17 H 3.647829 5.516230 4.738211 5.883869 1.082998 18 N 2.744875 4.211736 2.808392 4.885875 2.438571 19 C 3.243914 4.872311 3.547923 5.198546 1.655718 20 O 4.415010 5.874006 4.447740 5.790774 2.448125 21 S 4.095701 5.050575 3.448985 5.457001 3.980111 22 Cl 5.108895 5.275285 3.528305 4.657687 4.768795 23 O 4.159098 4.709876 3.316568 5.445762 4.861267 24 O 5.215342 6.447379 4.858563 6.798079 4.601069 25 H 1.761339 2.457747 3.048368 3.841922 3.083880 26 C 4.099748 2.677596 3.425173 2.112559 5.043538 27 O 4.316638 3.513269 4.227266 3.215412 4.886728 28 C 5.844028 4.020912 5.336667 3.843727 7.210209 29 H 6.454399 4.815796 5.938554 4.222182 7.477630 30 H 5.471767 3.966525 5.433899 4.372653 6.933712 31 O 4.892116 2.891158 3.993686 2.402452 6.233038 32 C 6.840882 4.706154 6.102615 4.560459 8.470394 33 H 7.372842 5.100814 6.289308 4.456732 8.882394 34 H 7.647766 5.646628 7.109985 5.605425 9.261652 35 H 6.526906 4.305100 5.813405 4.599848 8.428080 16 17 18 19 20 16 H 0.000000 17 H 1.819814 0.000000 18 N 2.620194 3.300611 0.000000 19 C 2.228054 2.194927 1.334749 0.000000 20 O 3.158261 2.476878 2.340711 1.204599 0.000000 21 S 4.160421 4.720215 1.601271 2.544367 3.020979 22 Cl 5.358393 5.314953 2.937483 3.331227 3.332425 23 O 4.867370 5.757593 2.457143 3.698117 4.377319 24 O 4.721957 5.132975 2.565902 3.059202 3.130111 25 H 3.161252 3.809977 4.068612 4.155982 5.143805 26 C 5.565316 5.561341 5.592229 5.654338 6.341154 27 O 5.408304 5.227085 5.954263 5.792059 6.428021 28 C 7.566875 7.735318 7.755063 7.942497 8.695235 29 H 7.936903 7.866994 8.225921 8.254265 8.894778 30 H 7.165317 7.464408 7.663483 7.841020 8.671069 31 O 6.662862 6.830341 6.507565 6.755161 7.491900 32 C 8.776300 9.078193 8.726328 9.073311 9.860683 33 H 9.283668 9.472908 8.988923 9.334373 10.040320 34 H 9.531640 9.825835 9.671802 9.977266 10.771144 35 H 8.631076 9.140238 8.475439 8.969754 9.841985 21 22 23 24 25 21 S 0.000000 22 Cl 2.128839 0.000000 23 O 1.433639 2.841969 0.000000 24 O 1.434927 2.861640 2.476006 0.000000 25 H 5.482949 6.003968 5.660001 6.632642 0.000000 26 C 6.625808 6.229635 6.730468 7.922597 2.829730 27 O 7.174333 6.895262 7.435700 8.378039 2.728141 28 C 8.738587 8.380621 8.602621 10.097645 4.475349 29 H 9.247954 8.738867 9.250159 10.562536 4.955095 30 H 8.773999 8.666450 8.640313 10.108283 4.017992 31 O 7.390897 6.949114 7.269249 8.759595 3.747936 32 C 9.549152 9.144408 9.222170 10.955477 5.677011 33 H 9.684174 9.053544 9.363007 11.088710 6.284809 34 H 10.558442 10.199628 10.238334 11.957872 6.384486 35 H 9.230990 8.983291 8.758803 10.655343 5.573372 26 27 28 29 30 26 C 0.000000 27 O 1.212920 0.000000 28 C 2.377481 2.681549 0.000000 29 H 2.646439 2.643185 1.089028 0.000000 30 H 2.632225 2.632588 1.089182 1.765038 0.000000 31 O 1.333364 2.244827 1.452515 2.070636 2.070934 32 C 3.635621 4.154546 1.508793 2.168556 2.168703 33 H 3.922136 4.577117 2.154698 2.513168 3.072878 34 H 4.480179 4.785079 2.134936 2.505633 2.505716 35 H 3.912499 4.571039 2.154771 3.072788 2.513421 31 32 33 34 35 31 O 0.000000 32 C 2.389131 0.000000 33 H 2.651327 1.089631 0.000000 34 H 3.339830 1.090072 1.766876 0.000000 35 H 2.651454 1.089680 1.770871 1.766953 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019225 0.544890 1.529995 2 6 0 -0.586114 1.866376 0.865483 3 6 0 -0.032498 1.704437 -0.483109 4 6 0 -0.681338 0.750259 -1.395072 5 6 0 -1.079759 -0.575736 -0.726256 6 6 0 -1.826317 -0.364105 0.601745 7 1 0 -1.491218 2.473968 0.710647 8 1 0 0.087556 2.439329 1.499674 9 1 0 -0.125172 0.005648 1.843013 10 1 0 -1.585736 0.781076 2.428780 11 1 0 -0.077215 0.586106 -2.282395 12 1 0 -1.682786 -1.158269 -1.420143 13 1 0 -0.169860 -1.140582 -0.528848 14 1 0 -1.946004 -1.337460 1.075195 15 6 0 1.143039 2.419534 -0.863754 16 1 0 1.332543 2.457376 -1.931356 17 1 0 1.291741 3.363152 -0.353500 18 7 0 2.248962 0.246158 -0.865470 19 6 0 2.277938 1.407627 -0.208428 20 8 0 2.894550 1.823123 0.739312 21 16 0 3.271546 -0.920265 -0.468170 22 17 0 2.689806 -1.410039 1.520210 23 8 0 2.930838 -2.086223 -1.229603 24 8 0 4.646504 -0.521787 -0.369585 25 1 0 -1.593319 1.280104 -1.714847 26 6 0 -3.214768 0.175615 0.324363 27 8 0 -3.496596 1.352201 0.238379 28 6 0 -5.449563 -0.427830 -0.217819 29 1 0 -5.848688 0.195945 0.580672 30 1 0 -5.409603 0.168075 -1.128652 31 8 0 -4.093703 -0.809378 0.136954 32 6 0 -6.245799 -1.696173 -0.401584 33 1 0 -6.265701 -2.281571 0.517224 34 1 0 -7.271973 -1.444141 -0.669358 35 1 0 -5.825052 -2.309810 -1.197715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6398353 0.1528356 0.1407687 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.1472831827 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.0704129067 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41046 LenP2D= 84458. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000084 0.000038 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2633. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2637 1740. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2633. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2615 1265. Error on total polarization charges = 0.01176 SCF Done: E(RB3LYP) = -1718.52171734 A.U. after 12 cycles NFock= 12 Conv=0.28D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25222711D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41046 LenP2D= 84458. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001578 -0.000005319 -0.000002542 2 6 0.000002625 -0.000004232 -0.000000217 3 6 -0.000193407 0.000121056 0.000038824 4 6 -0.000006588 0.000005798 -0.000002002 5 6 -0.000002411 -0.000001037 -0.000003127 6 6 -0.000002176 -0.000001230 0.000008119 7 1 0.000002100 -0.000003924 0.000003843 8 1 0.000000432 -0.000003576 0.000000966 9 1 0.000001320 -0.000000277 -0.000002630 10 1 0.000001213 -0.000004453 -0.000000789 11 1 -0.000002315 0.000003103 0.000001369 12 1 -0.000000346 0.000004425 0.000000760 13 1 -0.000001389 0.000003522 -0.000004052 14 1 0.000001480 0.000000653 -0.000003846 15 6 -0.000052764 0.000055358 -0.000030167 16 1 -0.000002621 0.000004197 0.000004992 17 1 -0.000000171 -0.000000337 0.000003709 18 7 0.000197193 -0.000083501 -0.000011272 19 6 0.000093300 -0.000039234 0.000088154 20 8 -0.000051143 -0.000040606 -0.000079564 21 16 0.000054876 -0.000039108 -0.000026987 22 17 0.000009779 0.000000878 -0.000031841 23 8 0.000027336 0.000075819 0.000042816 24 8 -0.000086640 -0.000032312 -0.000013301 25 1 0.000000367 0.000000008 0.000002336 26 6 0.000002337 0.000003934 0.000003574 27 8 0.000001917 -0.000012473 0.000004336 28 6 -0.000001417 -0.000001385 0.000001139 29 1 0.000001052 -0.000005544 -0.000000333 30 1 -0.000000480 -0.000002472 0.000006267 31 8 0.000002388 0.000002734 -0.000000311 32 6 0.000000720 -0.000001744 0.000001251 33 1 0.000001022 0.000000118 -0.000004135 34 1 0.000001740 -0.000002106 0.000002276 35 1 -0.000000907 0.000003266 0.000002384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197193 RMS 0.000038936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00119 0.00148 0.00208 0.00296 0.00368 Eigenvalues --- 0.00432 0.00582 0.00681 0.00832 0.01016 Eigenvalues --- 0.01153 0.01246 0.01844 0.02233 0.02386 Eigenvalues --- 0.02655 0.02945 0.03154 0.03644 0.04237 Eigenvalues --- 0.04490 0.04759 0.04841 0.05068 0.05198 Eigenvalues --- 0.05255 0.05544 0.05701 0.05773 0.05928 Eigenvalues --- 0.06279 0.06446 0.06582 0.06845 0.07631 Eigenvalues --- 0.08213 0.08415 0.08994 0.09897 0.10752 Eigenvalues --- 0.11069 0.11274 0.11493 0.12213 0.12456 Eigenvalues --- 0.13254 0.13616 0.14561 0.14780 0.15540 Eigenvalues --- 0.16228 0.17095 0.17684 0.18599 0.19594 Eigenvalues --- 0.24287 0.25671 0.26730 0.27335 0.28912 Eigenvalues --- 0.29515 0.31157 0.35673 0.37592 0.40482 Eigenvalues --- 0.43510 0.44218 0.46916 0.52216 0.56849 Eigenvalues --- 0.60562 0.61324 0.63603 0.66942 0.68887 Eigenvalues --- 0.74569 0.74993 0.76220 0.77712 0.77998 Eigenvalues --- 0.81914 0.84155 0.85514 0.86720 0.88077 Eigenvalues --- 0.88536 0.90247 0.90636 0.95644 0.99257 Eigenvalues --- 1.07231 1.53148 1.55160 1.61757 Eigenvectors required to have negative eigenvalues: Z23 Y22 X23 X22 X20 1 0.26300 0.25719 -0.25292 0.24794 0.24160 Z22 Y10 Z24 Y9 Z20 1 0.22583 -0.21988 -0.21665 -0.21222 -0.20379 RFO step: Lambda0=6.739655012D-06 Lambda=-2.79392699D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.085 B after Tr= 0.000264 0.000418 0.000510 Rot= 1.000000 0.000145 0.000036 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92833 0.00000 0.00000 0.00044 0.00043 -1.92790 Y1 1.04493 -0.00001 0.00000 -0.00375 -0.00262 1.04231 Z1 2.88912 -0.00000 0.00000 -0.00105 -0.00098 2.88814 X2 -1.11088 0.00000 0.00000 0.00066 0.00058 -1.11030 Y2 3.53769 -0.00000 0.00000 -0.00289 -0.00207 3.53562 Z2 1.62382 -0.00000 0.00000 0.00084 0.00025 1.62406 X3 -0.06004 -0.00019 0.00000 0.00006 0.00018 -0.05986 Y3 3.22183 0.00012 0.00000 -0.00087 -0.00072 3.22110 Z3 -0.92153 0.00004 0.00000 0.00038 -0.00005 -0.92158 X4 -1.28103 -0.00001 0.00000 -0.00025 0.00011 -1.28091 Y4 1.40962 0.00001 0.00000 0.00055 0.00012 1.40975 Z4 -2.63903 -0.00000 0.00000 -0.00081 -0.00080 -2.63983 X5 -2.03292 -0.00000 0.00000 -0.00080 -0.00037 -2.03329 Y5 -1.09153 -0.00000 0.00000 -0.00027 -0.00037 -1.09190 Z5 -1.36544 -0.00000 0.00000 -0.00280 -0.00212 -1.36756 X6 -3.44841 -0.00000 0.00000 -0.00025 -0.00002 -3.44844 Y6 -0.68240 -0.00000 0.00000 -0.00200 -0.00148 -0.68387 Z6 1.13998 0.00001 0.00000 -0.00220 -0.00174 1.13824 X7 -2.82222 0.00000 0.00000 0.00078 0.00065 -2.82157 Y7 4.68242 -0.00000 0.00000 -0.00236 -0.00174 4.68068 Z7 1.32334 0.00000 0.00000 0.00203 0.00098 1.32432 X8 0.15880 0.00000 0.00000 0.00100 0.00076 0.15957 Y8 4.62725 -0.00000 0.00000 -0.00399 -0.00275 4.62450 Z8 2.81964 0.00000 0.00000 0.00150 0.00068 2.82032 X9 -0.23853 0.00000 0.00000 0.00036 0.00037 -0.23817 Y9 0.03064 -0.00000 0.00000 -0.00457 -0.00316 0.02748 Z9 3.48792 -0.00000 0.00000 -0.00220 -0.00171 3.48621 X10 -3.00228 0.00000 0.00000 0.00085 0.00068 -3.00160 Y10 1.49735 -0.00000 0.00000 -0.00494 -0.00339 1.49395 Z10 4.58382 -0.00000 0.00000 -0.00047 -0.00061 4.58321 X11 -0.13620 -0.00000 0.00000 -0.00043 0.00008 -0.13612 Y11 1.09352 0.00000 0.00000 0.00167 0.00083 1.09435 Z11 -4.31254 0.00000 0.00000 -0.00115 -0.00096 -4.31350 X12 -3.16890 -0.00000 0.00000 -0.00136 -0.00076 -3.16966 Y12 -2.19952 0.00000 0.00000 0.00117 0.00061 -2.19891 Z12 -2.67377 0.00000 0.00000 -0.00353 -0.00262 -2.67639 X13 -0.31275 -0.00000 0.00000 -0.00101 -0.00053 -0.31329 Y13 -2.15513 0.00000 0.00000 -0.00105 -0.00093 -2.15606 Z13 -0.98485 -0.00000 0.00000 -0.00403 -0.00292 -0.98777 X14 -3.67379 0.00000 0.00000 -0.00050 -0.00022 -3.67401 Y14 -2.51812 0.00000 0.00000 -0.00268 -0.00191 -2.52003 Z14 2.04234 -0.00000 0.00000 -0.00364 -0.00267 2.03967 X15 2.16091 -0.00005 0.00000 -0.00025 -0.00016 2.16075 Y15 4.57280 0.00006 0.00000 0.00022 0.00031 4.57310 Z15 -1.64304 -0.00003 0.00000 0.00078 0.00012 -1.64292 X16 2.52232 -0.00000 0.00000 -0.00091 -0.00068 2.52164 Y16 4.63592 0.00000 0.00000 0.00154 0.00106 4.63699 Z16 -3.66021 0.00000 0.00000 0.00068 0.00003 -3.66018 X17 2.43807 -0.00000 0.00000 -0.00122 -0.00131 2.43676 Y17 6.36053 -0.00000 0.00000 0.00007 0.00045 6.36098 Z17 -0.68615 0.00000 0.00000 0.00137 0.00021 -0.68594 X18 4.25594 0.00020 0.00000 -0.00111 -0.00076 4.25518 Y18 0.46837 -0.00008 0.00000 -0.00012 0.00010 0.46847 Z18 -1.62480 -0.00001 0.00000 0.00173 0.00241 -1.62239 X19 4.30587 0.00009 0.00000 0.00099 0.00111 4.30698 Y19 2.66871 -0.00004 0.00000 0.00136 0.00194 2.67065 Z19 -0.39271 0.00009 0.00000 -0.00070 -0.00065 -0.39336 X20 5.46711 -0.00005 0.00000 0.00392 0.00386 5.47097 Y20 3.46318 -0.00004 0.00000 0.00269 0.00386 3.46704 Z20 1.39675 -0.00008 0.00000 -0.00317 -0.00326 1.39349 X21 6.18983 0.00005 0.00000 -0.00061 -0.00018 6.18966 Y21 -1.73011 -0.00004 0.00000 0.00026 0.00083 -1.72929 Z21 -0.86114 -0.00003 0.00000 0.00151 0.00297 -0.85817 X22 5.08536 0.00001 0.00000 0.00501 0.00523 5.09059 Y22 -2.64057 0.00000 0.00000 0.00497 0.00656 -2.63402 Z22 2.89853 -0.00003 0.00000 0.00431 0.00595 2.90448 X23 5.55116 0.00003 0.00000 -0.00345 -0.00276 5.54840 Y23 -3.94054 0.00008 0.00000 -0.00129 -0.00118 -3.94172 Z23 -2.29144 0.00004 0.00000 0.00513 0.00718 -2.28427 X24 8.78687 -0.00009 0.00000 -0.00009 0.00029 8.78716 Y24 -0.97302 -0.00003 0.00000 -0.00028 0.00050 -0.97252 Z24 -0.67379 -0.00001 0.00000 -0.00343 -0.00200 -0.67579 X25 -3.00465 0.00000 0.00000 -0.00005 0.00029 -3.00436 Y25 2.40606 0.00000 0.00000 0.00147 0.00076 2.40682 Z25 -3.25057 0.00000 0.00000 0.00003 -0.00037 -3.25094 X26 -6.07260 0.00000 0.00000 -0.00009 0.00010 -6.07249 Y26 0.33192 0.00000 0.00000 -0.00095 -0.00075 0.33118 Z26 0.60695 0.00000 0.00000 -0.00092 -0.00094 0.60601 X27 -6.60768 0.00000 0.00000 0.00066 0.00073 -6.60696 Y27 2.55394 -0.00001 0.00000 -0.00070 -0.00058 2.55336 Z27 0.43384 0.00000 0.00000 -0.00014 -0.00084 0.43299 X28 -10.29259 -0.00000 0.00000 -0.00093 -0.00058 -10.29317 Y28 -0.81821 -0.00000 0.00000 0.00088 0.00052 -0.81769 Z28 -0.41968 0.00000 0.00000 0.00043 0.00043 -0.41925 X29 -11.05083 0.00000 0.00000 0.00005 0.00021 -11.05062 Y29 0.36620 -0.00001 0.00000 0.00061 0.00063 0.36683 Z29 1.08281 -0.00000 0.00000 0.00114 0.00075 1.08355 X30 -10.21560 -0.00000 0.00000 -0.00119 -0.00079 -10.21639 Y30 0.30043 -0.00000 0.00000 0.00147 0.00061 0.30105 Z30 -2.14569 0.00001 0.00000 0.00080 0.00049 -2.14521 X31 -7.73062 0.00000 0.00000 -0.00091 -0.00057 -7.73119 Y31 -1.53307 0.00000 0.00000 -0.00024 -0.00024 -1.53331 Z31 0.25818 -0.00000 0.00000 -0.00078 -0.00038 0.25780 X32 -11.79368 0.00000 0.00000 -0.00188 -0.00135 -11.79503 Y32 -3.21842 -0.00000 0.00000 0.00152 0.00096 -3.21746 Z32 -0.75896 0.00000 0.00000 0.00015 0.00074 -0.75822 X33 -11.83282 0.00000 0.00000 -0.00157 -0.00110 -11.83392 Y33 -4.31710 0.00000 0.00000 0.00090 0.00085 -4.31625 Z33 0.98210 -0.00000 0.00000 -0.00023 0.00067 0.98277 X34 -13.73261 0.00000 0.00000 -0.00192 -0.00138 -13.73399 Y34 -2.74681 -0.00000 0.00000 0.00236 0.00154 -2.74527 Z34 -1.27030 0.00000 0.00000 0.00108 0.00139 -1.26892 X35 -10.99461 -0.00000 0.00000 -0.00286 -0.00215 -10.99676 Y35 -4.38360 0.00000 0.00000 0.00179 0.00085 -4.38275 Z35 -2.25700 0.00000 0.00000 -0.00058 0.00040 -2.25661 Item Value Threshold Converged? Maximum Force 0.000197 0.000015 NO RMS Force 0.000039 0.000010 NO Maximum Displacement 0.007179 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 4.359678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020200 0.551567 1.528339 2 6 0 -0.587545 1.870968 0.859418 3 6 0 -0.031676 1.704535 -0.487677 4 6 0 -0.677830 0.746005 -1.396936 5 6 0 -1.075968 -0.577811 -0.723682 6 6 0 -1.824835 -0.361890 0.602330 7 1 0 -1.493111 2.476911 0.700798 8 1 0 0.084438 2.447181 1.492450 9 1 0 -0.126032 0.014543 1.844822 10 1 0 -1.588378 0.790565 2.425329 11 1 0 -0.072033 0.579105 -2.282606 12 1 0 -1.677309 -1.163614 -1.416283 13 1 0 -0.165785 -1.140939 -0.522706 14 1 0 -1.944203 -1.333541 1.079344 15 6 0 1.143419 2.419982 -0.869394 16 1 0 1.334393 2.453788 -1.936885 17 1 0 1.289477 3.366086 -0.362984 18 7 0 2.251744 0.247901 -0.858531 19 6 0 2.279154 1.413245 -0.208158 20 8 0 2.895112 1.834677 0.737402 21 16 0 3.275425 -0.915098 -0.454124 22 17 0 2.693825 -1.393862 1.536984 23 8 0 2.936085 -2.085868 -1.208781 24 8 0 4.649964 -0.514635 -0.357613 25 1 0 -1.589840 1.273636 -1.720325 26 6 0 -3.213425 0.175250 0.320686 27 8 0 -3.496251 1.351180 0.229130 28 6 0 -5.446912 -0.432703 -0.221855 29 1 0 -5.847736 0.194119 0.573392 30 1 0 -5.406281 0.159308 -1.135194 31 8 0 -4.091168 -0.811392 0.136420 32 6 0 -6.241661 -1.702605 -0.401235 33 1 0 -6.262241 -2.284060 0.520059 34 1 0 -7.267716 -1.452734 -0.671481 35 1 0 -5.819235 -2.319251 -1.194144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541255 0.000000 3 C 2.524052 1.466750 0.000000 4 C 2.951653 2.522861 1.470729 0.000000 5 C 2.519961 2.956566 2.520981 1.537619 0.000000 6 C 1.529488 2.565665 2.945105 2.557365 1.538093 7 H 2.148353 1.101080 2.035886 2.839226 3.396245 8 H 2.194281 1.088261 2.117997 3.438547 3.925348 9 H 1.089996 2.151820 2.881931 3.368755 2.801870 10 H 1.088365 2.149654 3.426991 3.929477 3.471497 11 H 3.927223 3.436128 2.118959 1.085936 2.185539 12 H 3.470509 3.946529 3.434631 2.155453 1.088334 13 H 2.793097 3.340619 2.848847 2.141734 1.089008 14 H 2.146860 3.486799 3.917042 3.472776 2.139127 15 C 3.731133 2.507279 1.427733 2.529317 3.732783 16 H 4.601123 3.442795 2.127846 2.693902 4.058607 17 H 4.102833 2.693113 2.126440 3.435721 4.612999 18 N 4.061401 3.694220 2.733737 3.019999 3.431276 19 C 3.826702 3.093088 2.345830 3.256096 3.935342 20 O 4.195429 3.484984 3.175508 4.301921 4.870765 21 S 4.953147 4.940658 4.219066 4.390488 4.372762 22 Cl 4.192702 4.678206 4.596485 4.955298 4.470783 23 O 5.486354 5.687704 4.867725 4.595138 4.313482 24 O 6.069956 5.882497 5.182604 5.572683 5.737970 25 H 3.376343 2.831338 2.032970 1.102151 2.164536 26 C 2.531852 3.171898 3.621559 3.115321 2.495301 27 O 2.908290 3.021260 3.555552 3.309656 3.238306 28 C 4.860838 5.485390 5.827798 5.051169 4.402049 29 H 4.934045 5.528403 6.101949 5.560099 5.004802 30 H 5.146454 5.488941 5.629688 4.771894 4.411836 31 O 3.636748 4.471370 4.816519 4.053090 3.144163 32 C 6.005681 6.806519 7.083783 6.159815 5.296557 33 H 6.044535 7.041420 7.466215 6.636400 5.599608 34 H 6.920108 7.616780 7.896987 6.984793 6.253475 35 H 6.219666 7.010395 7.084193 5.989237 5.074695 6 7 8 9 10 6 C 0.000000 7 H 2.859813 0.000000 8 H 3.511199 1.765293 0.000000 9 H 2.138087 3.039894 2.467021 0.000000 10 H 2.169653 2.413886 2.532381 1.754325 0.000000 11 H 3.504374 3.810752 4.214883 4.166210 4.950623 12 H 2.176998 4.215374 4.960073 3.798594 4.310998 13 H 2.150597 4.043216 4.122872 2.634750 3.800710 14 H 1.088989 3.855687 4.310441 2.389358 2.539707 15 C 4.326120 3.069208 2.588530 3.842475 4.579620 16 H 4.935218 3.866870 3.650037 4.731180 5.507977 17 H 4.952634 3.108868 2.395651 4.255692 4.763407 18 N 4.373151 4.628599 3.880871 3.607823 5.081806 19 C 4.544306 4.023378 2.962747 3.457747 4.720253 20 O 5.207788 4.435122 2.974079 3.696834 4.903157 21 S 5.237822 5.964773 5.027571 4.209429 5.903992 22 Cl 4.728301 5.763032 4.643759 3.167012 4.888573 23 O 5.377599 6.639520 5.998089 4.807575 6.476989 24 O 6.547353 6.914257 5.747966 5.285914 6.954511 25 H 2.850420 2.705377 3.808194 4.054420 4.173705 26 C 1.515265 2.898553 4.172601 3.446855 2.729270 27 O 2.422297 2.345700 3.952028 3.969311 2.962694 28 C 3.715339 4.994966 6.467489 5.725639 4.836554 29 H 4.061246 4.918346 6.411837 5.864015 4.682687 30 H 4.014648 4.904595 6.502836 6.064856 5.258536 31 O 2.356987 4.228636 5.467431 4.395805 3.750911 32 C 4.723665 6.421180 7.799122 6.737528 5.988189 33 H 4.836536 6.741225 7.975621 6.685180 5.910023 34 H 5.695392 7.118379 8.599192 7.712868 6.846715 35 H 4.797271 6.731220 8.049225 6.862540 6.377437 11 12 13 14 15 11 H 0.000000 12 H 2.522795 0.000000 13 H 2.462638 1.756047 0.000000 14 H 4.297202 2.515604 2.401340 0.000000 15 C 2.619794 4.593229 3.809772 5.236404 0.000000 16 H 2.368964 4.735712 4.143971 5.847281 1.084966 17 H 3.647729 5.516289 4.738837 5.884173 1.083005 18 N 2.745474 4.211997 2.808220 4.884905 2.438531 19 C 3.244566 4.873743 3.549721 5.199927 1.655490 20 O 4.415978 5.876661 4.450983 5.794265 2.448021 21 S 4.096519 5.051444 3.449294 5.456294 3.980032 22 Cl 5.111931 5.280305 3.533223 4.660942 4.768629 23 O 4.159802 4.709248 3.314390 5.442309 4.861226 24 O 5.215278 6.447972 4.859109 6.798419 4.601059 25 H 1.761326 2.457698 3.048343 3.842017 3.083650 26 C 4.099825 2.677549 3.425168 2.112566 5.043531 27 O 4.316270 3.512851 4.227046 3.215500 4.886270 28 C 5.844636 4.021293 5.336892 3.843644 7.210380 29 H 6.454741 4.816088 5.938719 4.222239 7.477456 30 H 5.472384 3.966656 5.434021 4.372500 6.933965 31 O 4.892710 2.891653 3.993955 2.402333 6.233325 32 C 6.841788 4.706818 6.102991 4.560314 8.470791 33 H 7.373691 5.101610 6.289743 4.456651 8.882702 34 H 7.648656 5.647209 7.110329 5.605300 9.261981 35 H 6.528058 4.305855 5.813841 4.599592 8.428781 16 17 18 19 20 16 H 0.000000 17 H 1.819745 0.000000 18 N 2.621129 3.300697 0.000000 19 C 2.227959 2.194772 1.334826 0.000000 20 O 3.157683 2.476718 2.340680 1.204614 0.000000 21 S 4.161200 4.720258 1.601261 2.544452 3.020867 22 Cl 5.359126 5.314055 2.937569 3.331264 3.332163 23 O 4.868678 5.757647 2.457128 3.698188 4.377212 24 O 4.722144 5.133507 2.565899 3.059378 3.130148 25 H 3.160822 3.809356 4.068487 4.156351 5.144899 26 C 5.565160 5.561022 5.591413 5.655151 6.343625 27 O 5.407632 5.226245 5.953123 5.792269 6.429746 28 C 7.566985 7.734964 7.754862 7.943539 8.697733 29 H 7.936660 7.866257 8.225258 8.254904 8.896951 30 H 7.165475 7.464109 7.663533 7.842045 8.673328 31 O 6.663085 6.830232 6.507269 6.756385 7.494729 32 C 8.776697 9.078058 8.726484 9.074695 9.863543 33 H 9.283999 9.472717 8.988842 9.335727 10.043324 34 H 9.531969 9.825567 9.671983 9.978539 10.773816 35 H 8.631799 9.140442 8.476061 8.971488 9.845092 21 22 23 24 25 21 S 0.000000 22 Cl 2.128846 0.000000 23 O 1.433653 2.841969 0.000000 24 O 1.434936 2.861646 2.476014 0.000000 25 H 5.483122 6.006280 5.659677 6.632499 0.000000 26 C 6.625282 6.231942 6.728179 7.922684 2.829877 27 O 7.173455 6.896578 7.433427 8.377729 2.727782 28 C 8.738754 8.383851 8.601257 10.098121 4.475937 29 H 9.247607 8.741194 9.248243 10.562708 4.955419 30 H 8.774408 8.669752 8.639520 10.108753 4.018623 31 O 7.390953 6.952480 7.267471 8.760109 3.748531 32 C 9.549759 9.148493 9.221173 10.956307 5.677803 33 H 9.684533 9.057468 9.361483 11.089517 6.285528 34 H 10.559078 10.203582 10.237534 11.958664 6.385252 35 H 9.232124 8.988192 8.758442 10.656479 5.574360 26 27 28 29 30 26 C 0.000000 27 O 1.212924 0.000000 28 C 2.377482 2.681549 0.000000 29 H 2.646472 2.643254 1.089029 0.000000 30 H 2.632196 2.632519 1.089181 1.765038 0.000000 31 O 1.333360 2.244825 1.452519 2.070636 2.070938 32 C 3.635619 4.154545 1.508792 2.168556 2.168703 33 H 3.922147 4.577151 2.154698 2.513172 3.072877 34 H 4.480179 4.785080 2.134937 2.505629 2.505723 35 H 3.912479 4.570999 2.154770 3.072788 2.513416 31 32 33 34 35 31 O 0.000000 32 C 2.389133 0.000000 33 H 2.651319 1.089631 0.000000 34 H 3.339833 1.090072 1.766876 0.000000 35 H 2.651463 1.089680 1.770871 1.766954 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018785 0.542115 1.529741 2 6 0 -0.585505 1.864336 0.866818 3 6 0 -0.032481 1.704076 -0.482196 4 6 0 -0.681782 0.751200 -1.395147 5 6 0 -1.080544 -0.575507 -0.727982 6 6 0 -1.826534 -0.365373 0.600579 7 1 0 -1.490494 2.472399 0.713090 8 1 0 0.088537 2.436293 1.501518 9 1 0 -0.124790 0.002170 1.841706 10 1 0 -1.584882 0.777288 2.429055 11 1 0 -0.077940 0.588013 -2.282842 12 1 0 -1.684072 -1.156848 -1.422437 13 1 0 -0.170794 -1.140982 -0.531687 14 1 0 -1.946394 -1.339306 1.072790 15 6 0 1.142914 2.419792 -0.862484 16 1 0 1.331875 2.458848 -1.930154 17 1 0 1.291325 3.363051 -0.351469 18 7 0 2.248099 0.246086 -0.865007 19 6 0 2.278459 1.408007 -0.208668 20 8 0 2.896854 1.823648 0.737865 21 16 0 3.270867 -0.920468 -0.468608 22 17 0 2.692418 -1.408693 1.521120 23 8 0 2.928368 -2.086825 -1.228653 24 8 0 4.646170 -0.522495 -0.372691 25 1 0 -1.593647 1.281814 -1.714034 26 6 0 -3.214883 0.175223 0.324410 27 8 0 -3.496175 1.352018 0.239489 28 6 0 -5.450295 -0.426688 -0.216938 29 1 0 -5.848671 0.196587 0.582317 30 1 0 -5.410567 0.169983 -1.127279 31 8 0 -4.094413 -0.809184 0.136743 32 6 0 -6.247234 -1.694495 -0.401345 33 1 0 -6.266881 -2.280682 0.516966 34 1 0 -7.273445 -1.441748 -0.668306 35 1 0 -5.827237 -2.307638 -1.198252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6399888 0.1528001 0.1407510 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.1047798536 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1855.0279132388 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84458. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000114 -0.000084 0.000038 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21003948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2613. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2641 1827. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1971 216. Error on total polarization charges = 0.01176 SCF Done: E(RB3LYP) = -1718.52171724 A.U. after 12 cycles NFock= 12 Conv=0.28D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25208314D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84458. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001911 -0.000005560 -0.000002353 2 6 0.000002738 -0.000004525 -0.000000449 3 6 -0.000178259 0.000111186 0.000036219 4 6 -0.000006608 0.000005414 -0.000001467 5 6 -0.000002708 -0.000000965 -0.000003097 6 6 -0.000001946 -0.000001519 0.000007451 7 1 0.000002515 -0.000004308 0.000003844 8 1 0.000000374 -0.000003863 0.000000542 9 1 0.000001318 0.000000164 -0.000003026 10 1 0.000001259 -0.000004412 -0.000001123 11 1 -0.000002387 0.000003014 0.000001797 12 1 -0.000000135 0.000004907 0.000001252 13 1 -0.000001693 0.000003642 -0.000004118 14 1 0.000001264 0.000001324 -0.000003906 15 6 -0.000046502 0.000050851 -0.000026692 16 1 -0.000002683 0.000004076 0.000005315 17 1 -0.000000195 -0.000000697 0.000003541 18 7 0.000181748 -0.000070519 -0.000005664 19 6 0.000090693 -0.000033485 0.000089149 20 8 -0.000055285 -0.000044009 -0.000085969 21 16 0.000058572 -0.000041912 -0.000029628 22 17 0.000010734 0.000001129 -0.000034360 23 8 0.000029825 0.000081826 0.000047030 24 8 -0.000093774 -0.000035231 -0.000013645 25 1 0.000000681 -0.000000478 0.000002400 26 6 0.000002212 0.000003662 0.000003646 27 8 0.000001995 -0.000012497 0.000004693 28 6 -0.000001191 -0.000001408 0.000001524 29 1 0.000001130 -0.000005600 -0.000000483 30 1 -0.000000430 -0.000002315 0.000005986 31 8 0.000002089 0.000002633 -0.000000336 32 6 0.000000695 -0.000001747 0.000001042 33 1 0.000000962 0.000000022 -0.000003918 34 1 0.000002066 -0.000002116 0.000002305 35 1 -0.000000986 0.000003317 0.000002497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181748 RMS 0.000037397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00119 0.00148 0.00208 0.00296 0.00368 Eigenvalues --- 0.00432 0.00582 0.00681 0.00832 0.01016 Eigenvalues --- 0.01153 0.01246 0.01844 0.02233 0.02386 Eigenvalues --- 0.02655 0.02945 0.03154 0.03644 0.04237 Eigenvalues --- 0.04490 0.04759 0.04841 0.05068 0.05198 Eigenvalues --- 0.05255 0.05544 0.05701 0.05773 0.05928 Eigenvalues --- 0.06279 0.06446 0.06582 0.06845 0.07631 Eigenvalues --- 0.08213 0.08415 0.08994 0.09897 0.10752 Eigenvalues --- 0.11069 0.11274 0.11493 0.12213 0.12456 Eigenvalues --- 0.13254 0.13616 0.14561 0.14780 0.15540 Eigenvalues --- 0.16228 0.17095 0.17684 0.18599 0.19594 Eigenvalues --- 0.24287 0.25671 0.26730 0.27335 0.28912 Eigenvalues --- 0.29516 0.31157 0.35673 0.37592 0.40482 Eigenvalues --- 0.43510 0.44219 0.46916 0.52216 0.56849 Eigenvalues --- 0.60562 0.61323 0.63603 0.66943 0.68887 Eigenvalues --- 0.74569 0.74993 0.76221 0.77712 0.77999 Eigenvalues --- 0.81914 0.84156 0.85514 0.86720 0.88077 Eigenvalues --- 0.88536 0.90247 0.90636 0.95644 0.99257 Eigenvalues --- 1.07230 1.53148 1.55159 1.61758 Eigenvectors required to have negative eigenvalues: Z23 Y22 X23 X22 X20 1 0.26297 0.25717 -0.25291 0.24795 0.24159 Z22 Y10 Z24 Y9 Z20 1 0.22581 -0.21990 -0.21666 -0.21223 -0.20377 RFO step: Lambda0=5.715080225D-06 Lambda=-2.37455880D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.092 B after Tr= 0.000263 0.000418 0.000511 Rot= 1.000000 0.000145 0.000036 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92790 0.00000 0.00000 0.00045 0.00043 -1.92747 Y1 1.04231 -0.00001 0.00000 -0.00376 -0.00263 1.03968 Z1 2.88814 -0.00000 0.00000 -0.00106 -0.00099 2.88715 X2 -1.11030 0.00000 0.00000 0.00066 0.00058 -1.10972 Y2 3.53562 -0.00000 0.00000 -0.00289 -0.00207 3.53355 Z2 1.62406 -0.00000 0.00000 0.00083 0.00024 1.62431 X3 -0.05986 -0.00018 0.00000 0.00006 0.00019 -0.05967 Y3 3.22110 0.00011 0.00000 -0.00087 -0.00072 3.22038 Z3 -0.92158 0.00004 0.00000 0.00037 -0.00005 -0.92163 X4 -1.28091 -0.00001 0.00000 -0.00025 0.00012 -1.28080 Y4 1.40975 0.00001 0.00000 0.00056 0.00013 1.40987 Z4 -2.63983 -0.00000 0.00000 -0.00082 -0.00081 -2.64064 X5 -2.03329 -0.00000 0.00000 -0.00080 -0.00037 -2.03365 Y5 -1.09190 -0.00000 0.00000 -0.00026 -0.00037 -1.09227 Z5 -1.36756 -0.00000 0.00000 -0.00281 -0.00213 -1.36970 X6 -3.44844 -0.00000 0.00000 -0.00024 -0.00002 -3.44846 Y6 -0.68387 -0.00000 0.00000 -0.00201 -0.00148 -0.68535 Z6 1.13824 0.00001 0.00000 -0.00221 -0.00175 1.13649 X7 -2.82157 0.00000 0.00000 0.00078 0.00065 -2.82092 Y7 4.68068 -0.00000 0.00000 -0.00237 -0.00174 4.67894 Z7 1.32432 0.00000 0.00000 0.00202 0.00098 1.32529 X8 0.15957 0.00000 0.00000 0.00100 0.00076 0.16033 Y8 4.62450 -0.00000 0.00000 -0.00399 -0.00275 4.62175 Z8 2.82032 0.00000 0.00000 0.00149 0.00068 2.82100 X9 -0.23817 0.00000 0.00000 0.00037 0.00037 -0.23779 Y9 0.02748 0.00000 0.00000 -0.00457 -0.00316 0.02432 Z9 3.48621 -0.00000 0.00000 -0.00222 -0.00173 3.48448 X10 -3.00160 0.00000 0.00000 0.00086 0.00069 -3.00091 Y10 1.49395 -0.00000 0.00000 -0.00496 -0.00340 1.49055 Z10 4.58321 -0.00000 0.00000 -0.00048 -0.00062 4.58259 X11 -0.13612 -0.00000 0.00000 -0.00042 0.00008 -0.13604 Y11 1.09435 0.00000 0.00000 0.00168 0.00084 1.09519 Z11 -4.31350 0.00000 0.00000 -0.00116 -0.00097 -4.31447 X12 -3.16966 -0.00000 0.00000 -0.00136 -0.00076 -3.17042 Y12 -2.19891 0.00000 0.00000 0.00118 0.00062 -2.19829 Z12 -2.67639 0.00000 0.00000 -0.00355 -0.00264 -2.67902 X13 -0.31329 -0.00000 0.00000 -0.00101 -0.00053 -0.31382 Y13 -2.15606 0.00000 0.00000 -0.00104 -0.00093 -2.15700 Z13 -0.98777 -0.00000 0.00000 -0.00405 -0.00294 -0.99071 X14 -3.67401 0.00000 0.00000 -0.00049 -0.00022 -3.67423 Y14 -2.52003 0.00000 0.00000 -0.00268 -0.00191 -2.52194 Z14 2.03967 -0.00000 0.00000 -0.00366 -0.00269 2.03698 X15 2.16075 -0.00005 0.00000 -0.00025 -0.00016 2.16059 Y15 4.57310 0.00005 0.00000 0.00023 0.00031 4.57341 Z15 -1.64292 -0.00003 0.00000 0.00078 0.00013 -1.64279 X16 2.52164 -0.00000 0.00000 -0.00090 -0.00067 2.52097 Y16 4.63699 0.00000 0.00000 0.00155 0.00107 4.63805 Z16 -3.66018 0.00001 0.00000 0.00068 0.00003 -3.66015 X17 2.43676 -0.00000 0.00000 -0.00122 -0.00131 2.43545 Y17 6.36098 -0.00000 0.00000 0.00008 0.00045 6.36144 Z17 -0.68594 0.00000 0.00000 0.00137 0.00022 -0.68572 X18 4.25518 0.00018 0.00000 -0.00111 -0.00076 4.25442 Y18 0.46847 -0.00007 0.00000 -0.00012 0.00010 0.46857 Z18 -1.62239 -0.00001 0.00000 0.00174 0.00242 -1.61997 X19 4.30698 0.00009 0.00000 0.00098 0.00110 4.30808 Y19 2.67065 -0.00003 0.00000 0.00136 0.00194 2.67258 Z19 -0.39336 0.00009 0.00000 -0.00069 -0.00064 -0.39400 X20 5.47097 -0.00006 0.00000 0.00391 0.00385 5.47481 Y20 3.46704 -0.00004 0.00000 0.00268 0.00385 3.47089 Z20 1.39349 -0.00009 0.00000 -0.00315 -0.00324 1.39025 X21 6.18966 0.00006 0.00000 -0.00062 -0.00018 6.18947 Y21 -1.72929 -0.00004 0.00000 0.00026 0.00083 -1.72846 Z21 -0.85817 -0.00003 0.00000 0.00152 0.00298 -0.85519 X22 5.09059 0.00001 0.00000 0.00498 0.00520 5.09579 Y22 -2.63402 0.00000 0.00000 0.00496 0.00654 -2.62747 Z22 2.90448 -0.00003 0.00000 0.00430 0.00594 2.91042 X23 5.54840 0.00003 0.00000 -0.00344 -0.00276 5.54564 Y23 -3.94172 0.00008 0.00000 -0.00128 -0.00117 -3.94289 Z23 -2.28427 0.00005 0.00000 0.00512 0.00718 -2.27709 X24 8.78716 -0.00009 0.00000 -0.00009 0.00028 8.78744 Y24 -0.97252 -0.00004 0.00000 -0.00028 0.00050 -0.97202 Z24 -0.67579 -0.00001 0.00000 -0.00340 -0.00196 -0.67776 X25 -3.00436 0.00000 0.00000 -0.00005 0.00030 -3.00406 Y25 2.40682 -0.00000 0.00000 0.00148 0.00077 2.40759 Z25 -3.25094 0.00000 0.00000 0.00002 -0.00038 -3.25132 X26 -6.07249 0.00000 0.00000 -0.00009 0.00011 -6.07239 Y26 0.33118 0.00000 0.00000 -0.00095 -0.00075 0.33043 Z26 0.60601 0.00000 0.00000 -0.00093 -0.00095 0.60506 X27 -6.60696 0.00000 0.00000 0.00066 0.00073 -6.60623 Y27 2.55336 -0.00001 0.00000 -0.00070 -0.00058 2.55278 Z27 0.43299 0.00000 0.00000 -0.00015 -0.00086 0.43214 X28 -10.29317 -0.00000 0.00000 -0.00092 -0.00058 -10.29375 Y28 -0.81769 -0.00000 0.00000 0.00088 0.00052 -0.81717 Z28 -0.41925 0.00000 0.00000 0.00044 0.00044 -0.41881 X29 -11.05062 0.00000 0.00000 0.00006 0.00022 -11.05040 Y29 0.36683 -0.00001 0.00000 0.00062 0.00064 0.36747 Z29 1.08355 -0.00000 0.00000 0.00114 0.00074 1.08430 X30 -10.21639 -0.00000 0.00000 -0.00119 -0.00079 -10.21718 Y30 0.30105 -0.00000 0.00000 0.00146 0.00060 0.30165 Z30 -2.14521 0.00001 0.00000 0.00080 0.00048 -2.14472 X31 -7.73119 0.00000 0.00000 -0.00091 -0.00057 -7.73175 Y31 -1.53331 0.00000 0.00000 -0.00024 -0.00024 -1.53355 Z31 0.25780 -0.00000 0.00000 -0.00078 -0.00038 0.25741 X32 -11.79503 0.00000 0.00000 -0.00188 -0.00135 -11.79638 Y32 -3.21746 -0.00000 0.00000 0.00152 0.00096 -3.21649 Z32 -0.75822 0.00000 0.00000 0.00018 0.00076 -0.75747 X33 -11.83392 0.00000 0.00000 -0.00157 -0.00110 -11.83502 Y33 -4.31625 0.00000 0.00000 0.00091 0.00086 -4.31539 Z33 0.98277 -0.00000 0.00000 -0.00020 0.00070 0.98347 X34 -13.73399 0.00000 0.00000 -0.00192 -0.00139 -13.73538 Y34 -2.74527 -0.00000 0.00000 0.00236 0.00154 -2.74373 Z34 -1.26892 0.00000 0.00000 0.00111 0.00141 -1.26751 X35 -10.99676 -0.00000 0.00000 -0.00286 -0.00216 -10.99892 Y35 -4.38275 0.00000 0.00000 0.00178 0.00084 -4.38191 Z35 -2.25661 0.00000 0.00000 -0.00055 0.00043 -2.25618 Item Value Threshold Converged? Maximum Force 0.000182 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.007178 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 4.081279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019971 0.550175 1.527816 2 6 0 -0.587236 1.869873 0.859545 3 6 0 -0.031576 1.704154 -0.487704 4 6 0 -0.677768 0.746073 -1.397364 5 6 0 -1.076162 -0.578006 -0.724812 6 6 0 -1.824845 -0.362673 0.601403 7 1 0 -1.492767 2.475988 0.701314 8 1 0 0.084842 2.445727 1.492809 9 1 0 -0.125834 0.012869 1.843906 10 1 0 -1.588012 0.788764 2.425004 11 1 0 -0.071989 0.579549 -2.283121 12 1 0 -1.677712 -1.163286 -1.417678 13 1 0 -0.166067 -1.141433 -0.524263 14 1 0 -1.944317 -1.334551 1.077922 15 6 0 1.143336 2.420146 -0.869327 16 1 0 1.334040 2.454353 -1.936869 17 1 0 1.288785 3.366327 -0.362868 18 7 0 2.251343 0.247956 -0.857249 19 6 0 2.279739 1.414271 -0.208498 20 8 0 2.897147 1.836715 0.735687 21 16 0 3.275328 -0.914660 -0.452548 22 17 0 2.696575 -1.390399 1.540128 23 8 0 2.934625 -2.086487 -1.204983 24 8 0 4.650112 -0.514370 -0.358653 25 1 0 -1.589681 1.274043 -1.720527 26 6 0 -3.213368 0.174855 0.320182 27 8 0 -3.495865 1.350872 0.228678 28 6 0 -5.447218 -0.432427 -0.221624 29 1 0 -5.847620 0.194459 0.573785 30 1 0 -5.406701 0.159626 -1.134939 31 8 0 -4.091468 -0.811520 0.136216 32 6 0 -6.242378 -1.702096 -0.400833 33 1 0 -6.262825 -2.283606 0.520428 34 1 0 -7.268450 -1.451922 -0.670735 35 1 0 -5.820377 -2.318807 -1.193919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541249 0.000000 3 C 2.524067 1.466732 0.000000 4 C 2.951637 2.522848 1.470702 0.000000 5 C 2.519976 2.956577 2.521037 1.537605 0.000000 6 C 1.529495 2.565653 2.945121 2.557376 1.538096 7 H 2.148348 1.101090 2.035822 2.839239 3.396214 8 H 2.194301 1.088264 2.117998 3.438531 3.925395 9 H 1.089996 2.151818 2.881967 3.368687 2.801886 10 H 1.088366 2.149653 3.426996 3.929486 3.471511 11 H 3.927184 3.436097 2.118936 1.085939 2.185549 12 H 3.470519 3.946509 3.434650 2.155447 1.088338 13 H 2.793156 3.340699 2.848998 2.141686 1.089010 14 H 2.146861 3.486788 3.917077 3.472778 2.139136 15 C 3.731352 2.507326 1.427831 2.529380 3.733091 16 H 4.601229 3.442797 2.127859 2.693819 4.058738 17 H 4.103139 2.693162 2.126442 3.435585 4.613213 18 N 4.059725 3.692632 2.732910 3.019857 3.431041 19 C 3.827471 3.093192 2.346096 3.256798 3.936726 20 O 4.198389 3.486742 3.176741 4.303420 4.873512 21 S 4.951482 4.939091 4.218417 4.390635 4.372977 22 Cl 4.192695 4.677177 4.596866 4.957778 4.474761 23 O 5.482609 5.684942 4.866394 4.594539 4.311901 24 O 6.069750 5.882044 5.182346 5.572607 5.738322 25 H 3.376431 2.831374 2.032864 1.102167 2.164540 26 C 2.531844 3.171839 3.621496 3.115368 2.495288 27 O 2.908424 3.021171 3.555180 3.309300 3.238005 28 C 4.860717 5.485338 5.827946 5.051622 4.402332 29 H 4.933853 5.528138 6.101827 5.560313 5.004984 30 H 5.146474 5.489094 5.629959 4.772378 4.412014 31 O 3.636600 4.471321 4.816701 4.053555 3.144514 32 C 6.005493 6.806478 7.084076 6.160478 5.297011 33 H 6.044226 7.041214 7.466393 6.636998 5.600105 34 H 6.919936 7.616738 7.897256 6.985432 6.253886 35 H 6.219549 7.010529 7.084713 5.990100 5.075236 6 7 8 9 10 6 C 0.000000 7 H 2.859765 0.000000 8 H 3.511213 1.765285 0.000000 9 H 2.138103 3.039898 2.467074 0.000000 10 H 2.169659 2.413898 2.532381 1.754324 0.000000 11 H 3.504392 3.810766 4.214838 4.166098 4.950610 12 H 2.176996 4.215287 4.960091 3.798630 4.311003 13 H 2.150612 4.043254 4.123015 2.634816 3.800758 14 H 1.088987 3.855638 4.310467 2.389383 2.539695 15 C 4.326341 3.069051 2.588581 3.842839 4.579770 16 H 4.935282 3.866693 3.650104 4.731420 5.508040 17 H 4.952772 3.108411 2.395938 4.256369 4.763614 18 N 4.372166 4.627268 3.879007 3.605895 5.079991 19 C 4.545445 4.023282 2.962417 3.458767 4.720814 20 O 5.210811 4.436350 2.975431 3.700403 4.905981 21 S 5.237105 5.963441 5.025516 4.207365 5.902037 22 Cl 4.730821 5.762217 4.641040 3.166613 4.887683 23 O 5.374673 6.637164 5.995023 4.803064 6.472876 24 O 6.547502 6.913808 5.747328 5.285727 6.954215 25 H 2.850526 2.705435 3.808201 4.054453 4.173838 26 C 1.515262 2.898438 4.172541 3.446859 2.729275 27 O 2.422286 2.345564 3.951986 3.969423 2.963058 28 C 3.715350 4.994835 6.467360 5.725542 4.836261 29 H 4.061266 4.917965 6.411467 5.863873 4.682357 30 H 4.014645 4.904716 6.502950 6.064866 5.258459 31 O 2.356998 4.228509 5.467318 4.395688 3.750566 32 C 4.723678 6.421053 7.798976 6.737363 5.987726 33 H 4.836550 6.740913 7.975274 6.684912 5.909378 34 H 5.695405 7.118252 8.599041 7.712717 6.846287 35 H 4.797282 6.731283 8.049279 6.862427 6.377030 11 12 13 14 15 11 H 0.000000 12 H 2.522858 0.000000 13 H 2.462562 1.756057 0.000000 14 H 4.297209 2.515637 2.401346 0.000000 15 C 2.619852 4.593472 3.810308 5.236710 0.000000 16 H 2.368902 4.735770 4.144328 5.847426 1.084981 17 H 3.647630 5.516350 4.739466 5.884478 1.083012 18 N 2.746076 4.212263 2.808051 4.883931 2.438490 19 C 3.245218 4.875175 3.551520 5.201302 1.655261 20 O 4.416948 5.879313 4.454225 5.797744 2.447920 21 S 4.097339 5.052316 3.449605 5.455579 3.979952 22 Cl 5.114966 5.285318 3.538138 4.664187 4.768467 23 O 4.160511 4.708630 3.312220 5.438854 4.861184 24 O 5.215216 6.448565 4.859652 6.798746 4.601049 25 H 1.761313 2.457649 3.048319 3.842114 3.083420 26 C 4.099905 2.677502 3.425163 2.112574 5.043524 27 O 4.315901 3.512429 4.226826 3.215590 4.885811 28 C 5.845251 4.021675 5.337118 3.843561 7.210555 29 H 6.455085 4.816381 5.938885 4.222298 7.477280 30 H 5.473007 3.966786 5.434143 4.372347 6.934226 31 O 4.893309 2.892151 3.994226 2.402213 6.233615 32 C 6.842705 4.707490 6.103370 4.560168 8.471195 33 H 7.374551 5.102414 6.290182 4.456570 8.883014 34 H 7.649557 5.647795 7.110675 5.605174 9.262316 35 H 6.529226 4.306619 5.814281 4.599332 8.429492 16 17 18 19 20 16 H 0.000000 17 H 1.819676 0.000000 18 N 2.622062 3.300783 0.000000 19 C 2.227865 2.194617 1.334906 0.000000 20 O 3.157108 2.476563 2.340655 1.204632 0.000000 21 S 4.161977 4.720301 1.601251 2.544538 3.020759 22 Cl 5.359862 5.313164 2.937662 3.331309 3.331910 23 O 4.869985 5.757701 2.457115 3.698264 4.377113 24 O 4.722331 5.134038 2.565898 3.059554 3.130187 25 H 3.160393 3.808734 4.068362 4.156718 5.145990 26 C 5.565007 5.560704 5.590595 5.655959 6.346087 27 O 5.406963 5.225405 5.951979 5.792472 6.431462 28 C 7.567102 7.734612 7.754662 7.944578 8.700223 29 H 7.936419 7.865515 8.224592 8.255535 8.899111 30 H 7.165644 7.463816 7.663585 7.843072 8.675584 31 O 6.663313 6.830125 6.506974 6.757606 7.497550 32 C 8.777106 9.077927 8.726644 9.076079 9.866397 33 H 9.284338 9.472527 8.988763 9.337078 10.046317 34 H 9.532309 9.825303 9.672168 9.979811 10.776481 35 H 8.632538 9.140654 8.476690 8.973226 9.848196 21 22 23 24 25 21 S 0.000000 22 Cl 2.128859 0.000000 23 O 1.433672 2.841978 0.000000 24 O 1.434949 2.861661 2.476029 0.000000 25 H 5.483294 6.008587 5.659354 6.632356 0.000000 26 C 6.624752 6.234238 6.725891 7.922763 2.830028 27 O 7.172570 6.897883 7.431152 8.377412 2.727423 28 C 8.738918 8.387065 8.599895 10.098593 4.476532 29 H 9.247253 8.743504 9.246327 10.562872 4.955745 30 H 8.774815 8.673041 8.638729 10.109222 4.019263 31 O 7.391005 6.955832 7.265695 8.760617 3.749133 32 C 9.550365 9.152561 9.220184 10.957135 5.678607 33 H 9.684889 9.061372 9.359967 11.090320 6.286256 34 H 10.559712 10.207519 10.236740 11.959454 6.386028 35 H 9.233261 8.993077 8.758091 10.657617 5.575362 26 27 28 29 30 26 C 0.000000 27 O 1.212928 0.000000 28 C 2.377484 2.681550 0.000000 29 H 2.646504 2.643320 1.089029 0.000000 30 H 2.632170 2.632454 1.089179 1.765039 0.000000 31 O 1.333356 2.244824 1.452522 2.070636 2.070941 32 C 3.635617 4.154544 1.508792 2.168556 2.168703 33 H 3.922158 4.577185 2.154697 2.513175 3.072876 34 H 4.480180 4.785081 2.134937 2.505626 2.505730 35 H 3.912460 4.570961 2.154770 3.072788 2.513411 31 32 33 34 35 31 O 0.000000 32 C 2.389134 0.000000 33 H 2.651311 1.089631 0.000000 34 H 3.339836 1.090073 1.766876 0.000000 35 H 2.651471 1.089680 1.770871 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018341 0.539332 1.529480 2 6 0 -0.584893 1.862291 0.868155 3 6 0 -0.032460 1.703719 -0.481280 4 6 0 -0.682222 0.752153 -1.395224 5 6 0 -1.081327 -0.575268 -0.729719 6 6 0 -1.826747 -0.366643 0.599402 7 1 0 -1.489767 2.470823 0.715540 8 1 0 0.089520 2.433248 1.503367 9 1 0 -0.124402 -0.001318 1.840386 10 1 0 -1.584021 0.773483 2.429324 11 1 0 -0.078660 0.589936 -2.283290 12 1 0 -1.685359 -1.155410 -1.424745 13 1 0 -0.171727 -1.141374 -0.534543 14 1 0 -1.946780 -1.341155 1.070368 15 6 0 1.142795 2.420055 -0.861202 16 1 0 1.331216 2.460331 -1.928937 17 1 0 1.290913 3.362952 -0.349420 18 7 0 2.247238 0.246020 -0.864540 19 6 0 2.278980 1.408388 -0.208896 20 8 0 2.899151 1.824169 0.736435 21 16 0 3.270187 -0.920669 -0.469046 22 17 0 2.695015 -1.407364 1.522021 23 8 0 2.925903 -2.087417 -1.227717 24 8 0 4.645832 -0.523199 -0.375786 25 1 0 -1.593969 1.283538 -1.713219 26 6 0 -3.214994 0.174830 0.324453 27 8 0 -3.495749 1.351834 0.240598 28 6 0 -5.451025 -0.425544 -0.216056 29 1 0 -5.848648 0.197231 0.583964 30 1 0 -5.411531 0.171891 -1.125904 31 8 0 -4.095121 -0.808989 0.136529 32 6 0 -6.248670 -1.692815 -0.401098 33 1 0 -6.268059 -2.279788 0.516715 34 1 0 -7.274917 -1.439352 -0.667242 35 1 0 -5.829425 -2.305463 -1.198781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6401413 0.1527647 0.1407335 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.0617048853 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.9848419090 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84455. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000117 -0.000084 0.000039 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21051603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2630 1805. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2617 1265. Error on total polarization charges = 0.01176 SCF Done: E(RB3LYP) = -1718.52171716 A.U. after 12 cycles NFock= 12 Conv=0.27D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25192884D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41047 LenP2D= 84455. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002248 -0.000005808 -0.000002296 2 6 0.000002991 -0.000004839 -0.000000826 3 6 -0.000163412 0.000101054 0.000033928 4 6 -0.000006648 0.000005071 -0.000000826 5 6 -0.000002889 -0.000000888 -0.000003074 6 6 -0.000001744 -0.000001843 0.000006810 7 1 0.000002949 -0.000004709 0.000003785 8 1 0.000000243 -0.000004184 -0.000000017 9 1 0.000001231 0.000000760 -0.000003591 10 1 0.000001357 -0.000004448 -0.000001629 11 1 -0.000002492 0.000002992 0.000002308 12 1 0.000000187 0.000005557 0.000001949 13 1 -0.000002154 0.000003841 -0.000004237 14 1 0.000001063 0.000002182 -0.000004055 15 6 -0.000039749 0.000046344 -0.000023037 16 1 -0.000002803 0.000003936 0.000005823 17 1 -0.000000255 -0.000001227 0.000003346 18 7 0.000166732 -0.000055875 0.000001472 19 6 0.000089813 -0.000027122 0.000092662 20 8 -0.000061907 -0.000049506 -0.000096454 21 16 0.000064780 -0.000046973 -0.000033640 22 17 0.000012135 0.000001615 -0.000038197 23 8 0.000033788 0.000091669 0.000054023 24 8 -0.000105372 -0.000039953 -0.000014227 25 1 0.000001095 -0.000001156 0.000002499 26 6 0.000001982 0.000003414 0.000003704 27 8 0.000002140 -0.000012693 0.000005065 28 6 -0.000000946 -0.000001417 0.000001970 29 1 0.000001260 -0.000005741 -0.000000717 30 1 -0.000000354 -0.000002166 0.000005728 31 8 0.000001776 0.000002637 -0.000000368 32 6 0.000000652 -0.000001749 0.000000779 33 1 0.000000886 -0.000000077 -0.000003729 34 1 0.000002529 -0.000002150 0.000002371 35 1 -0.000001111 0.000003452 0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166732 RMS 0.000036725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00002 0.00021 0.00039 0.00076 Eigenvalues --- 0.00119 0.00148 0.00208 0.00296 0.00368 Eigenvalues --- 0.00432 0.00582 0.00681 0.00832 0.01016 Eigenvalues --- 0.01153 0.01246 0.01844 0.02233 0.02386 Eigenvalues --- 0.02655 0.02945 0.03154 0.03644 0.04237 Eigenvalues --- 0.04490 0.04759 0.04841 0.05068 0.05198 Eigenvalues --- 0.05255 0.05544 0.05701 0.05772 0.05928 Eigenvalues --- 0.06279 0.06446 0.06582 0.06845 0.07631 Eigenvalues --- 0.08213 0.08415 0.08994 0.09897 0.10752 Eigenvalues --- 0.11069 0.11274 0.11493 0.12214 0.12456 Eigenvalues --- 0.13254 0.13616 0.14561 0.14780 0.15540 Eigenvalues --- 0.16228 0.17095 0.17684 0.18599 0.19594 Eigenvalues --- 0.24287 0.25671 0.26730 0.27335 0.28912 Eigenvalues --- 0.29516 0.31157 0.35673 0.37592 0.40482 Eigenvalues --- 0.43510 0.44219 0.46916 0.52216 0.56850 Eigenvalues --- 0.60562 0.61323 0.63603 0.66943 0.68887 Eigenvalues --- 0.74569 0.74993 0.76221 0.77712 0.77999 Eigenvalues --- 0.81914 0.84156 0.85513 0.86720 0.88077 Eigenvalues --- 0.88536 0.90247 0.90636 0.95643 0.99257 Eigenvalues --- 1.07230 1.53148 1.55158 1.61758 Eigenvectors required to have negative eigenvalues: Z23 Y22 X23 X22 X20 1 0.26294 0.25715 -0.25291 0.24795 0.24158 Z22 Y10 Z24 Y9 Z20 1 0.22579 -0.21992 -0.21667 -0.21224 -0.20376 RFO step: Lambda0=4.781118587D-06 Lambda=-2.00037481D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.100 B after Tr= 0.000260 0.000417 0.000513 Rot= 1.000000 0.000145 0.000037 -0.000032 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92747 0.00000 0.00000 0.00046 0.00044 -1.92703 Y1 1.03968 -0.00001 0.00000 -0.00377 -0.00264 1.03704 Z1 2.88715 -0.00000 0.00000 -0.00108 -0.00101 2.88615 X2 -1.10972 0.00000 0.00000 0.00067 0.00058 -1.10913 Y2 3.53355 -0.00000 0.00000 -0.00289 -0.00207 3.53148 Z2 1.62431 -0.00000 0.00000 0.00082 0.00023 1.62454 X3 -0.05967 -0.00016 0.00000 0.00007 0.00019 -0.05948 Y3 3.22038 0.00010 0.00000 -0.00086 -0.00071 3.21967 Z3 -0.92163 0.00003 0.00000 0.00036 -0.00006 -0.92168 X4 -1.28080 -0.00001 0.00000 -0.00024 0.00013 -1.28067 Y4 1.40987 0.00001 0.00000 0.00057 0.00014 1.41001 Z4 -2.64064 -0.00000 0.00000 -0.00084 -0.00082 -2.64146 X5 -2.03365 -0.00000 0.00000 -0.00079 -0.00036 -2.03401 Y5 -1.09227 -0.00000 0.00000 -0.00025 -0.00036 -1.09263 Z5 -1.36970 -0.00000 0.00000 -0.00284 -0.00216 -1.37185 X6 -3.44846 -0.00000 0.00000 -0.00023 -0.00001 -3.44847 Y6 -0.68535 -0.00000 0.00000 -0.00201 -0.00148 -0.68683 Z6 1.13649 0.00001 0.00000 -0.00223 -0.00177 1.13471 X7 -2.82092 0.00000 0.00000 0.00078 0.00065 -2.82027 Y7 4.67894 -0.00000 0.00000 -0.00237 -0.00175 4.67719 Z7 1.32529 0.00000 0.00000 0.00201 0.00097 1.32626 X8 0.16033 0.00000 0.00000 0.00100 0.00076 0.16109 Y8 4.62175 -0.00000 0.00000 -0.00399 -0.00275 4.61900 Z8 2.82100 -0.00000 0.00000 0.00148 0.00067 2.82167 X9 -0.23779 0.00000 0.00000 0.00038 0.00038 -0.23741 Y9 0.02432 0.00000 0.00000 -0.00458 -0.00317 0.02115 Z9 3.48448 -0.00000 0.00000 -0.00224 -0.00175 3.48272 X10 -3.00091 0.00000 0.00000 0.00087 0.00070 -3.00021 Y10 1.49055 -0.00000 0.00000 -0.00497 -0.00342 1.48713 Z10 4.58259 -0.00000 0.00000 -0.00049 -0.00063 4.58196 X11 -0.13604 -0.00000 0.00000 -0.00041 0.00010 -0.13594 Y11 1.09519 0.00000 0.00000 0.00169 0.00085 1.09604 Z11 -4.31447 0.00000 0.00000 -0.00117 -0.00098 -4.31546 X12 -3.17042 0.00000 0.00000 -0.00136 -0.00076 -3.17118 Y12 -2.19829 0.00001 0.00000 0.00120 0.00064 -2.19766 Z12 -2.67902 0.00000 0.00000 -0.00358 -0.00267 -2.68169 X13 -0.31382 -0.00000 0.00000 -0.00100 -0.00053 -0.31435 Y13 -2.15700 0.00000 0.00000 -0.00104 -0.00093 -2.15793 Z13 -0.99071 -0.00000 0.00000 -0.00409 -0.00297 -0.99369 X14 -3.67423 0.00000 0.00000 -0.00048 -0.00021 -3.67444 Y14 -2.52194 0.00000 0.00000 -0.00269 -0.00192 -2.52385 Z14 2.03698 -0.00000 0.00000 -0.00369 -0.00272 2.03426 X15 2.16059 -0.00004 0.00000 -0.00024 -0.00015 2.16045 Y15 4.57341 0.00005 0.00000 0.00024 0.00032 4.57373 Z15 -1.64279 -0.00002 0.00000 0.00078 0.00013 -1.64266 X16 2.52097 -0.00000 0.00000 -0.00088 -0.00065 2.52033 Y16 4.63805 0.00000 0.00000 0.00156 0.00108 4.63913 Z16 -3.66015 0.00001 0.00000 0.00068 0.00004 -3.66011 X17 2.43545 -0.00000 0.00000 -0.00121 -0.00130 2.43415 Y17 6.36144 -0.00000 0.00000 0.00008 0.00046 6.36189 Z17 -0.68572 0.00000 0.00000 0.00138 0.00023 -0.68549 X18 4.25442 0.00017 0.00000 -0.00110 -0.00075 4.25367 Y18 0.46857 -0.00006 0.00000 -0.00011 0.00011 0.46868 Z18 -1.61997 0.00000 0.00000 0.00174 0.00243 -1.61753 X19 4.30808 0.00009 0.00000 0.00098 0.00110 4.30918 Y19 2.67258 -0.00003 0.00000 0.00136 0.00194 2.67452 Z19 -0.39400 0.00009 0.00000 -0.00068 -0.00062 -0.39463 X20 5.47481 -0.00006 0.00000 0.00388 0.00382 5.47864 Y20 3.47089 -0.00005 0.00000 0.00267 0.00384 3.47473 Z20 1.39025 -0.00010 0.00000 -0.00312 -0.00321 1.38704 X21 6.18947 0.00006 0.00000 -0.00062 -0.00019 6.18928 Y21 -1.72846 -0.00005 0.00000 0.00027 0.00083 -1.72762 Z21 -0.85519 -0.00003 0.00000 0.00153 0.00299 -0.85220 X22 5.09579 0.00001 0.00000 0.00494 0.00515 5.10094 Y22 -2.62747 0.00000 0.00000 0.00494 0.00652 -2.62095 Z22 2.91042 -0.00004 0.00000 0.00429 0.00593 2.91635 X23 5.54564 0.00003 0.00000 -0.00343 -0.00275 5.54289 Y23 -3.94289 0.00009 0.00000 -0.00127 -0.00115 -3.94404 Z23 -2.27709 0.00005 0.00000 0.00511 0.00717 -2.26991 X24 8.78744 -0.00011 0.00000 -0.00010 0.00027 8.78771 Y24 -0.97202 -0.00004 0.00000 -0.00028 0.00050 -0.97152 Z24 -0.67776 -0.00001 0.00000 -0.00336 -0.00192 -0.67967 X25 -3.00406 0.00000 0.00000 -0.00004 0.00031 -3.00375 Y25 2.40759 -0.00000 0.00000 0.00150 0.00078 2.40837 Z25 -3.25132 0.00000 0.00000 0.00001 -0.00040 -3.25172 X26 -6.07239 0.00000 0.00000 -0.00008 0.00011 -6.07227 Y26 0.33043 0.00000 0.00000 -0.00095 -0.00075 0.32968 Z26 0.60506 0.00000 0.00000 -0.00094 -0.00097 0.60408 X27 -6.60623 0.00000 0.00000 0.00067 0.00074 -6.60549 Y27 2.55278 -0.00001 0.00000 -0.00071 -0.00058 2.55219 Z27 0.43214 0.00001 0.00000 -0.00018 -0.00089 0.43125 X28 -10.29375 -0.00000 0.00000 -0.00092 -0.00058 -10.29433 Y28 -0.81717 -0.00000 0.00000 0.00088 0.00052 -0.81665 Z28 -0.41881 0.00000 0.00000 0.00045 0.00044 -0.41837 X29 -11.05040 0.00000 0.00000 0.00007 0.00023 -11.05017 Y29 0.36747 -0.00001 0.00000 0.00063 0.00066 0.36813 Z29 1.08430 -0.00000 0.00000 0.00115 0.00074 1.08504 X30 -10.21718 -0.00000 0.00000 -0.00120 -0.00080 -10.21798 Y30 0.30165 -0.00000 0.00000 0.00143 0.00058 0.30223 Z30 -2.14472 0.00001 0.00000 0.00080 0.00047 -2.14425 X31 -7.73175 0.00000 0.00000 -0.00091 -0.00057 -7.73232 Y31 -1.53355 0.00000 0.00000 -0.00024 -0.00024 -1.53380 Z31 0.25741 -0.00000 0.00000 -0.00077 -0.00038 0.25703 X32 -11.79638 0.00000 0.00000 -0.00188 -0.00136 -11.79775 Y32 -3.21649 -0.00000 0.00000 0.00151 0.00096 -3.21554 Z32 -0.75747 0.00000 0.00000 0.00022 0.00079 -0.75667 X33 -11.83502 0.00000 0.00000 -0.00157 -0.00111 -11.83613 Y33 -4.31539 -0.00000 0.00000 0.00092 0.00087 -4.31452 Z33 0.98347 -0.00000 0.00000 -0.00014 0.00074 0.98421 X34 -13.73538 0.00000 0.00000 -0.00192 -0.00140 -13.73678 Y34 -2.74373 -0.00000 0.00000 0.00235 0.00153 -2.74220 Z34 -1.26751 0.00000 0.00000 0.00115 0.00145 -1.26606 X35 -10.99892 -0.00000 0.00000 -0.00288 -0.00217 -11.00109 Y35 -4.38191 0.00000 0.00000 0.00175 0.00082 -4.38109 Z35 -2.25618 0.00000 0.00000 -0.00050 0.00047 -2.25571 Item Value Threshold Converged? Maximum Force 0.000167 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.007174 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 3.797738D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019739 0.548779 1.527284 2 6 0 -0.586928 1.868777 0.859668 3 6 0 -0.031474 1.703776 -0.487734 4 6 0 -0.677701 0.746146 -1.397800 5 6 0 -1.076353 -0.578197 -0.725954 6 6 0 -1.824852 -0.363457 0.600464 7 1 0 -1.492425 2.475062 0.701826 8 1 0 0.085243 2.444272 1.493166 9 1 0 -0.125632 0.011191 1.842978 10 1 0 -1.587644 0.786954 2.424671 11 1 0 -0.071937 0.580001 -2.283642 12 1 0 -1.678114 -1.162949 -1.419088 13 1 0 -0.166349 -1.141926 -0.525836 14 1 0 -1.944427 -1.335565 1.076484 15 6 0 1.143259 2.420313 -0.869256 16 1 0 1.333699 2.454923 -1.936847 17 1 0 1.288095 3.366569 -0.362746 18 7 0 2.250943 0.248015 -0.855962 19 6 0 2.280320 1.415297 -0.208827 20 8 0 2.899169 1.838747 0.733989 21 16 0 3.275228 -0.914220 -0.450964 22 17 0 2.699301 -1.386947 1.543268 23 8 0 2.933170 -2.087097 -1.201186 24 8 0 4.650255 -0.514108 -0.359667 25 1 0 -1.589517 1.274456 -1.720737 26 6 0 -3.213309 0.174459 0.319668 27 8 0 -3.495475 1.350563 0.228209 28 6 0 -5.447525 -0.432154 -0.221391 29 1 0 -5.847499 0.194806 0.574177 30 1 0 -5.407124 0.159932 -1.134688 31 8 0 -4.091767 -0.811650 0.136012 32 6 0 -6.243099 -1.701589 -0.400413 33 1 0 -6.263411 -2.283145 0.520822 34 1 0 -7.269190 -1.451112 -0.669968 35 1 0 -5.821527 -2.318374 -1.193670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541244 0.000000 3 C 2.524082 1.466713 0.000000 4 C 2.951620 2.522836 1.470674 0.000000 5 C 2.519993 2.956589 2.521095 1.537591 0.000000 6 C 1.529502 2.565641 2.945137 2.557388 1.538099 7 H 2.148344 1.101100 2.035759 2.839252 3.396183 8 H 2.194321 1.088268 2.118000 3.438516 3.925445 9 H 1.089996 2.151817 2.882001 3.368617 2.801903 10 H 1.088368 2.149653 3.427001 3.929497 3.471526 11 H 3.927144 3.436067 2.118912 1.085942 2.185559 12 H 3.470531 3.946490 3.434670 2.155441 1.088341 13 H 2.793217 3.340785 2.849151 2.141639 1.089011 14 H 2.146863 3.486778 3.917112 3.472780 2.139145 15 C 3.731569 2.507373 1.427929 2.529444 3.733400 16 H 4.601333 3.442800 2.127874 2.693737 4.058870 17 H 4.103445 2.693212 2.126445 3.435448 4.613428 18 N 4.058040 3.691039 2.732080 3.019715 3.430806 19 C 3.828228 3.093289 2.346359 3.257500 3.938108 20 O 4.201331 3.488491 3.177970 4.304916 4.876252 21 S 4.949806 4.937517 4.217764 4.390781 4.373190 22 Cl 4.192678 4.676146 4.597246 4.960253 4.478729 23 O 5.478858 5.682178 4.865064 4.593943 4.310325 24 O 6.069527 5.881582 5.182084 5.572529 5.738669 25 H 3.376521 2.831412 2.032759 1.102184 2.164545 26 C 2.531837 3.171780 3.621434 3.115418 2.495274 27 O 2.908560 3.021082 3.554805 3.308939 3.237699 28 C 4.860594 5.485287 5.828099 5.052084 4.402619 29 H 4.933657 5.527865 6.101704 5.560529 5.005168 30 H 5.146498 5.489253 5.630241 4.772873 4.412196 31 O 3.636449 4.471271 4.816888 4.054030 3.144870 32 C 6.005303 6.806437 7.084379 6.161156 5.297476 33 H 6.043910 7.041003 7.466576 6.637610 5.600612 34 H 6.919762 7.616697 7.897535 6.986087 6.254305 35 H 6.219431 7.010668 7.085249 5.990985 5.075790 6 7 8 9 10 6 C 0.000000 7 H 2.859716 0.000000 8 H 3.511228 1.765277 0.000000 9 H 2.138118 3.039903 2.467127 0.000000 10 H 2.169665 2.413912 2.532381 1.754324 0.000000 11 H 3.504410 3.810782 4.214794 4.165984 4.950597 12 H 2.176996 4.215197 4.960111 3.798669 4.311009 13 H 2.150627 4.043295 4.123164 2.634885 3.800809 14 H 1.088985 3.855587 4.310493 2.389410 2.539683 15 C 4.326562 3.068896 2.588631 3.843198 4.579918 16 H 4.935348 3.866520 3.650170 4.731654 5.508103 17 H 4.952909 3.107956 2.396225 4.257042 4.763820 18 N 4.371176 4.625932 3.877138 3.603953 5.078165 19 C 4.546576 4.023182 2.962082 3.459772 4.721363 20 O 5.213819 4.437570 2.976775 3.703950 4.908785 21 S 5.236378 5.962103 5.023456 4.205283 5.900067 22 Cl 4.733326 5.761398 4.638323 3.166207 4.886780 23 O 5.371746 6.634805 5.991955 4.798544 6.468753 24 O 6.547638 6.913351 5.746680 5.285517 6.953897 25 H 2.850634 2.705493 3.808209 4.054486 4.173975 26 C 1.515260 2.898320 4.172480 3.446864 2.729281 27 O 2.422276 2.345426 3.951944 3.969538 2.963431 28 C 3.715363 4.994702 6.467229 5.725444 4.835964 29 H 4.061285 4.917574 6.411089 5.863730 4.682022 30 H 4.014643 4.904842 6.503070 6.064880 5.258386 31 O 2.357010 4.228381 5.467203 4.395569 3.750217 32 C 4.723691 6.420923 7.798828 6.737196 5.987254 33 H 4.836563 6.740593 7.974918 6.684639 5.908718 34 H 5.695419 7.118123 8.598886 7.712564 6.845853 35 H 4.797294 6.731349 8.049336 6.862312 6.376616 11 12 13 14 15 11 H 0.000000 12 H 2.522922 0.000000 13 H 2.462485 1.756068 0.000000 14 H 4.297216 2.515671 2.401351 0.000000 15 C 2.619911 4.593717 3.810848 5.237016 0.000000 16 H 2.368842 4.735831 4.144686 5.847570 1.084995 17 H 3.647532 5.516411 4.740099 5.884782 1.083019 18 N 2.746681 4.212532 2.807886 4.882951 2.438447 19 C 3.245872 4.876606 3.553319 5.202668 1.655033 20 O 4.417919 5.881960 4.457463 5.801206 2.447823 21 S 4.098161 5.053190 3.449915 5.454854 3.979871 22 Cl 5.117996 5.290321 3.543046 4.667413 4.768309 23 O 4.161225 4.708022 3.310055 5.435397 4.861143 24 O 5.215157 6.449158 4.860190 6.799056 4.601037 25 H 1.761300 2.457598 3.048295 3.842215 3.083192 26 C 4.099988 2.677453 3.425158 2.112582 5.043519 27 O 4.315527 3.511998 4.226602 3.215681 4.885350 28 C 5.845877 4.022064 5.337347 3.843478 7.210736 29 H 6.455433 4.816677 5.939052 4.222359 7.477103 30 H 5.473643 3.966914 5.434266 4.372192 6.934499 31 O 4.893920 2.892658 3.994500 2.402091 6.233911 32 C 6.843642 4.708175 6.103756 4.560019 8.471610 33 H 7.375430 5.103237 6.290630 4.456488 8.883332 34 H 7.650477 5.648393 7.111027 5.605046 9.262663 35 H 6.530421 4.307399 5.814728 4.599067 8.430222 16 17 18 19 20 16 H 0.000000 17 H 1.819608 0.000000 18 N 2.622993 3.300867 0.000000 19 C 2.227771 2.194462 1.334988 0.000000 20 O 3.156538 2.476414 2.340635 1.204652 0.000000 21 S 4.162752 4.720343 1.601241 2.544626 3.020656 22 Cl 5.360600 5.312279 2.937759 3.331359 3.331664 23 O 4.871288 5.757754 2.457104 3.698345 4.377021 24 O 4.722519 5.134568 2.565899 3.059731 3.130226 25 H 3.159968 3.808113 4.068237 4.157084 5.147078 26 C 5.564859 5.560386 5.589773 5.656760 6.348536 27 O 5.406293 5.224563 5.950829 5.792668 6.433166 28 C 7.567232 7.734265 7.754464 7.945616 8.702703 29 H 7.936181 7.864770 8.223922 8.256157 8.901252 30 H 7.165831 7.463536 7.663644 7.844103 8.677838 31 O 6.663552 6.830022 6.506680 6.758824 7.500358 32 C 8.777533 9.077804 8.726811 9.077464 9.869241 33 H 9.284691 9.472338 8.988689 9.338425 10.049294 34 H 9.532669 9.825047 9.672360 9.981086 10.779137 35 H 8.633304 9.140883 8.477333 8.974973 9.851298 21 22 23 24 25 21 S 0.000000 22 Cl 2.128878 0.000000 23 O 1.433694 2.841995 0.000000 24 O 1.434965 2.861683 2.476052 0.000000 25 H 5.483463 6.010886 5.659035 6.632212 0.000000 26 C 6.624213 6.236516 6.723603 7.922831 2.830184 27 O 7.171676 6.899173 7.428873 8.377083 2.727060 28 C 8.739079 8.390257 8.598539 10.099059 4.477139 29 H 9.246891 8.745792 9.244412 10.563024 4.956075 30 H 8.775221 8.676313 8.637943 10.109691 4.019917 31 O 7.391054 6.959162 7.263925 8.761118 3.749748 32 C 9.550971 9.156605 9.219207 10.957963 5.679430 33 H 9.685244 9.065250 9.358464 11.091116 6.287001 34 H 10.560348 10.211432 10.235957 11.960244 6.386823 35 H 9.234404 8.997939 8.757755 10.658760 5.576391 26 27 28 29 30 26 C 0.000000 27 O 1.212932 0.000000 28 C 2.377487 2.681551 0.000000 29 H 2.646535 2.643385 1.089030 0.000000 30 H 2.632145 2.632392 1.089178 1.765040 0.000000 31 O 1.333353 2.244823 1.452526 2.070637 2.070945 32 C 3.635616 4.154544 1.508792 2.168557 2.168704 33 H 3.922168 4.577217 2.154697 2.513179 3.072876 34 H 4.480182 4.785083 2.134938 2.505623 2.505737 35 H 3.912443 4.570925 2.154770 3.072789 2.513406 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651303 1.089630 0.000000 34 H 3.339840 1.090074 1.766876 0.000000 35 H 2.651479 1.089680 1.770872 1.766956 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017892 0.536536 1.529210 2 6 0 -0.584279 1.860239 0.869497 3 6 0 -0.032433 1.703369 -0.480357 4 6 0 -0.682656 0.753122 -1.395302 5 6 0 -1.082108 -0.575017 -0.731474 6 6 0 -1.826956 -0.367914 0.598209 7 1 0 -1.489038 2.469239 0.718000 8 1 0 0.090504 2.430190 1.505226 9 1 0 -0.124009 -0.004818 1.839048 10 1 0 -1.583155 0.769655 2.429586 11 1 0 -0.079372 0.591884 -2.283740 12 1 0 -1.686644 -1.153950 -1.427074 13 1 0 -0.172659 -1.141757 -0.537424 14 1 0 -1.947161 -1.343009 1.067919 15 6 0 1.142683 2.420327 -0.859903 16 1 0 1.330571 2.461832 -1.927700 17 1 0 1.290508 3.362857 -0.347345 18 7 0 2.246381 0.245964 -0.864068 19 6 0 2.279500 1.408772 -0.209106 20 8 0 2.901439 1.824681 0.735033 21 16 0 3.269506 -0.920866 -0.469484 22 17 0 2.697594 -1.406060 1.522908 23 8 0 2.923445 -2.087996 -1.226799 24 8 0 4.645490 -0.523901 -0.378862 25 1 0 -1.594283 1.285280 -1.712403 26 6 0 -3.215101 0.174437 0.324487 27 8 0 -3.495317 1.351649 0.241701 28 6 0 -5.451752 -0.424398 -0.215170 29 1 0 -5.848617 0.197879 0.585614 30 1 0 -5.412495 0.173797 -1.124527 31 8 0 -4.095827 -0.808793 0.136312 32 6 0 -6.250107 -1.691131 -0.400838 33 1 0 -6.269236 -2.278887 0.516479 34 1 0 -7.276390 -1.436952 -0.666161 35 1 0 -5.831620 -2.303289 -1.199295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6402929 0.1527296 0.1407161 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1855.0183883042 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.9415289249 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41045 LenP2D= 84452. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000121 -0.000083 0.000039 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21019827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2645 1736. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1976 607. Error on total polarization charges = 0.01176 SCF Done: E(RB3LYP) = -1718.52171712 A.U. after 12 cycles NFock= 12 Conv=0.27D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25176582D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41045 LenP2D= 84452. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-01 1.47D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 1.32D-02 3.20D-02. 102 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-04 2.77D-03. 102 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.44D-06 1.88D-04. 102 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.31D-09 1.01D-05. 98 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.34D-11 5.96D-07. 43 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 4.38D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 651 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41045 LenP2D= 84452. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002588 -0.000006056 -0.000002362 2 6 0.000003361 -0.000005163 -0.000001315 3 6 -0.000148847 0.000090700 0.000031917 4 6 -0.000006698 0.000004763 -0.000000090 5 6 -0.000002959 -0.000000806 -0.000003055 6 6 -0.000001566 -0.000002200 0.000006193 7 1 0.000003388 -0.000005117 0.000003670 8 1 0.000000048 -0.000004528 -0.000000690 9 1 0.000001065 0.000001491 -0.000004304 10 1 0.000001503 -0.000004553 -0.000002289 11 1 -0.000002623 0.000003029 0.000002888 12 1 0.000000610 0.000006350 0.000002826 13 1 -0.000002686 0.000004128 -0.000004346 14 1 0.000000879 0.000003200 -0.000004281 15 6 -0.000032611 0.000041852 -0.000019240 16 1 -0.000002973 0.000003780 0.000006485 17 1 -0.000000348 -0.000001906 0.000003123 18 7 0.000152102 -0.000039870 0.000009869 19 6 0.000090383 -0.000020268 0.000098236 20 8 -0.000070578 -0.000056754 -0.000110286 21 16 0.000073031 -0.000053916 -0.000038795 22 17 0.000013835 0.000002296 -0.000043170 23 8 0.000038974 0.000104693 0.000063294 24 8 -0.000120635 -0.000046162 -0.000014982 25 1 0.000001591 -0.000002001 0.000002631 26 6 0.000001653 0.000003178 0.000003744 27 8 0.000002342 -0.000013017 0.000005450 28 6 -0.000000687 -0.000001413 0.000002470 29 1 0.000001437 -0.000005954 -0.000001026 30 1 -0.000000260 -0.000002037 0.000005486 31 8 0.000001455 0.000002734 -0.000000403 32 6 0.000000596 -0.000001749 0.000000465 33 1 0.000000800 -0.000000180 -0.000003561 34 1 0.000003108 -0.000002202 0.000002467 35 1 -0.000001277 0.000003658 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152102 RMS 0.000037054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00021 0.00038 0.00077 Eigenvalues --- 0.00121 0.00148 0.00209 0.00298 0.00367 Eigenvalues --- 0.00431 0.00581 0.00679 0.00831 0.01012 Eigenvalues --- 0.01152 0.01246 0.01843 0.02235 0.02388 Eigenvalues --- 0.02656 0.02946 0.03154 0.03650 0.04242 Eigenvalues --- 0.04491 0.04762 0.04845 0.05069 0.05199 Eigenvalues --- 0.05255 0.05545 0.05700 0.05772 0.05927 Eigenvalues --- 0.06285 0.06444 0.06581 0.06843 0.07631 Eigenvalues --- 0.08212 0.08415 0.08984 0.09896 0.10757 Eigenvalues --- 0.11070 0.11275 0.11500 0.12225 0.12456 Eigenvalues --- 0.13279 0.13615 0.14562 0.14834 0.15542 Eigenvalues --- 0.16227 0.17088 0.17686 0.18623 0.19614 Eigenvalues --- 0.24283 0.25687 0.26728 0.27340 0.28959 Eigenvalues --- 0.29516 0.31185 0.35673 0.37595 0.40486 Eigenvalues --- 0.43510 0.44216 0.46920 0.52217 0.56855 Eigenvalues --- 0.60569 0.61342 0.63618 0.66913 0.68855 Eigenvalues --- 0.74564 0.74998 0.76221 0.77699 0.77965 Eigenvalues --- 0.81918 0.84165 0.85508 0.86719 0.88061 Eigenvalues --- 0.88515 0.90239 0.90638 0.95606 0.99133 Eigenvalues --- 1.07194 1.53130 1.55054 1.61698 Eigenvectors required to have negative eigenvalues: Z23 X23 Y22 X22 X20 1 0.26653 -0.26134 0.25386 0.24373 0.24057 Z22 Y10 Z24 Y9 Z20 1 0.22455 -0.22089 -0.21392 -0.20848 -0.20182 RFO step: Lambda0=3.249707625D-06 Lambda=-1.64794058D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.127 B after Tr= 0.000241 0.000393 0.000537 Rot= 1.000000 0.000146 0.000040 -0.000030 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92703 0.00000 0.00000 0.00053 0.00048 -1.92655 Y1 1.03704 -0.00001 0.00000 -0.00371 -0.00259 1.03445 Z1 2.88615 -0.00000 0.00000 -0.00125 -0.00117 2.88498 X2 -1.10913 0.00000 0.00000 0.00060 0.00050 -1.10863 Y2 3.53148 -0.00001 0.00000 -0.00276 -0.00196 3.52952 Z2 1.62454 -0.00000 0.00000 0.00071 0.00013 1.62466 X3 -0.05948 -0.00015 0.00000 0.00008 0.00020 -0.05928 Y3 3.21967 0.00009 0.00000 -0.00070 -0.00058 3.21909 Z3 -0.92168 0.00003 0.00000 0.00028 -0.00012 -0.92181 X4 -1.28067 -0.00001 0.00000 -0.00022 0.00014 -1.28052 Y4 1.41001 0.00000 0.00000 0.00078 0.00033 1.41034 Z4 -2.64146 -0.00000 0.00000 -0.00098 -0.00095 -2.64241 X5 -2.03401 -0.00000 0.00000 -0.00078 -0.00036 -2.03438 Y5 -1.09263 -0.00000 0.00000 -0.00008 -0.00021 -1.09284 Z5 -1.37185 -0.00000 0.00000 -0.00306 -0.00237 -1.37422 X6 -3.44847 -0.00000 0.00000 -0.00016 0.00003 -3.44844 Y6 -0.68683 -0.00000 0.00000 -0.00194 -0.00142 -0.68825 Z6 1.13471 0.00001 0.00000 -0.00241 -0.00195 1.13276 X7 -2.82027 0.00000 0.00000 0.00065 0.00051 -2.81977 Y7 4.67719 -0.00001 0.00000 -0.00236 -0.00174 4.67545 Z7 1.32626 0.00000 0.00000 0.00190 0.00085 1.32710 X8 0.16109 0.00000 0.00000 0.00086 0.00061 0.16169 Y8 4.61900 -0.00000 0.00000 -0.00382 -0.00260 4.61640 Z8 2.82167 -0.00000 0.00000 0.00140 0.00061 2.82228 X9 -0.23741 0.00000 0.00000 0.00052 0.00048 -0.23693 Y9 0.02115 0.00000 0.00000 -0.00448 -0.00308 0.01807 Z9 3.48272 -0.00000 0.00000 -0.00253 -0.00202 3.48071 X10 -3.00021 0.00000 0.00000 0.00099 0.00078 -2.99943 Y10 1.48713 -0.00000 0.00000 -0.00502 -0.00347 1.48365 Z10 4.58196 -0.00000 0.00000 -0.00061 -0.00075 4.58122 X11 -0.13594 -0.00000 0.00000 -0.00038 0.00014 -0.13580 Y11 1.09604 0.00000 0.00000 0.00195 0.00108 1.09712 Z11 -4.31546 0.00000 0.00000 -0.00131 -0.00110 -4.31656 X12 -3.17118 0.00000 0.00000 -0.00138 -0.00080 -3.17198 Y12 -2.19766 0.00001 0.00000 0.00144 0.00087 -2.19679 Z12 -2.68169 0.00000 0.00000 -0.00382 -0.00290 -2.68459 X13 -0.31435 -0.00000 0.00000 -0.00099 -0.00055 -0.31490 Y13 -2.15793 0.00000 0.00000 -0.00091 -0.00082 -2.15875 Z13 -0.99369 -0.00000 0.00000 -0.00440 -0.00326 -0.99695 X14 -3.67444 0.00000 0.00000 -0.00033 -0.00010 -3.67454 Y14 -2.52385 0.00000 0.00000 -0.00264 -0.00188 -2.52573 Z14 2.03426 -0.00000 0.00000 -0.00391 -0.00294 2.03133 X15 2.16045 -0.00003 0.00000 -0.00014 -0.00004 2.16041 Y15 4.57373 0.00004 0.00000 0.00030 0.00034 4.57407 Z15 -1.64266 -0.00002 0.00000 0.00083 0.00020 -1.64245 X16 2.52033 -0.00000 0.00000 -0.00067 -0.00041 2.51992 Y16 4.63913 0.00000 0.00000 0.00163 0.00110 4.64023 Z16 -3.66011 0.00001 0.00000 0.00075 0.00014 -3.65997 X17 2.43415 -0.00000 0.00000 -0.00105 -0.00113 2.43301 Y17 6.36189 -0.00000 0.00000 0.00010 0.00044 6.36233 Z17 -0.68549 0.00000 0.00000 0.00147 0.00035 -0.68514 X18 4.25367 0.00015 0.00000 -0.00107 -0.00073 4.25294 Y18 0.46868 -0.00004 0.00000 -0.00011 0.00007 0.46875 Z18 -1.61753 0.00001 0.00000 0.00181 0.00255 -1.61498 X19 4.30918 0.00009 0.00000 0.00095 0.00106 4.31024 Y19 2.67452 -0.00002 0.00000 0.00129 0.00182 2.67634 Z19 -0.39463 0.00010 0.00000 -0.00055 -0.00044 -0.39507 X20 5.47864 -0.00007 0.00000 0.00372 0.00365 5.48228 Y20 3.47473 -0.00006 0.00000 0.00250 0.00362 3.47835 Z20 1.38704 -0.00011 0.00000 -0.00292 -0.00295 1.38408 X21 6.18928 0.00007 0.00000 -0.00067 -0.00026 6.18902 Y21 -1.72762 -0.00005 0.00000 0.00020 0.00071 -1.72692 Z21 -0.85220 -0.00004 0.00000 0.00162 0.00315 -0.84905 X22 5.10094 0.00001 0.00000 0.00479 0.00495 5.10589 Y22 -2.62095 0.00000 0.00000 0.00482 0.00637 -2.61458 Z22 2.91635 -0.00004 0.00000 0.00423 0.00594 2.92229 X23 5.54289 0.00004 0.00000 -0.00345 -0.00280 5.54009 Y23 -3.94404 0.00010 0.00000 -0.00125 -0.00119 -3.94523 Z23 -2.26991 0.00006 0.00000 0.00517 0.00729 -2.26262 X24 8.78771 -0.00012 0.00000 -0.00018 0.00017 8.78788 Y24 -0.97152 -0.00005 0.00000 -0.00046 0.00026 -0.97127 Z24 -0.67967 -0.00001 0.00000 -0.00317 -0.00165 -0.68132 X25 -3.00375 0.00000 0.00000 -0.00003 0.00033 -3.00342 Y25 2.40837 -0.00000 0.00000 0.00170 0.00097 2.40934 Z25 -3.25172 0.00000 0.00000 -0.00011 -0.00052 -3.25224 X26 -6.07227 0.00000 0.00000 -0.00005 0.00012 -6.07215 Y26 0.32968 0.00000 0.00000 -0.00095 -0.00074 0.32894 Z26 0.60408 0.00000 0.00000 -0.00102 -0.00106 0.60302 X27 -6.60549 0.00000 0.00000 0.00065 0.00070 -6.60479 Y27 2.55219 -0.00001 0.00000 -0.00072 -0.00059 2.55160 Z27 0.43125 0.00001 0.00000 -0.00027 -0.00100 0.43025 X28 -10.29433 -0.00000 0.00000 -0.00091 -0.00059 -10.29492 Y28 -0.81665 -0.00000 0.00000 0.00077 0.00043 -0.81622 Z28 -0.41837 0.00000 0.00000 0.00060 0.00055 -0.41782 X29 -11.05017 0.00000 0.00000 0.00013 0.00026 -11.04991 Y29 0.36813 -0.00001 0.00000 0.00052 0.00058 0.36871 Z29 1.08504 -0.00000 0.00000 0.00131 0.00086 1.08590 X30 -10.21798 -0.00000 0.00000 -0.00129 -0.00090 -10.21888 Y30 0.30223 -0.00000 0.00000 0.00131 0.00048 0.30270 Z30 -2.14425 0.00001 0.00000 0.00093 0.00057 -2.14368 X31 -7.73232 0.00000 0.00000 -0.00085 -0.00054 -7.73286 Y31 -1.53380 0.00000 0.00000 -0.00028 -0.00027 -1.53407 Z31 0.25703 -0.00000 0.00000 -0.00074 -0.00037 0.25666 X32 -11.79775 0.00000 0.00000 -0.00183 -0.00134 -11.79908 Y32 -3.21554 -0.00000 0.00000 0.00137 0.00084 -3.21469 Z32 -0.75667 0.00000 0.00000 0.00046 0.00100 -0.75567 X33 -11.83613 0.00000 0.00000 -0.00140 -0.00099 -11.83712 Y33 -4.31452 -0.00000 0.00000 0.00080 0.00078 -4.31374 Z33 0.98421 -0.00000 0.00000 0.00011 0.00096 0.98517 X34 -13.73678 0.00000 0.00000 -0.00190 -0.00140 -13.73818 Y34 -2.74220 -0.00000 0.00000 0.00216 0.00137 -2.74083 Z34 -1.26606 0.00000 0.00000 0.00149 0.00173 -1.26433 X35 -11.00109 -0.00000 0.00000 -0.00287 -0.00219 -11.00328 Y35 -4.38109 0.00000 0.00000 0.00162 0.00070 -4.38039 Z35 -2.25571 0.00000 0.00000 -0.00028 0.00066 -2.25505 Item Value Threshold Converged? Maximum Force 0.000152 0.000015 NO RMS Force 0.000037 0.000010 NO Maximum Displacement 0.007294 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 3.096730D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019486 0.547406 1.526665 2 6 0 -0.586661 1.867741 0.859735 3 6 0 -0.031367 1.703468 -0.487798 4 6 0 -0.677624 0.746320 -1.398304 5 6 0 -1.076545 -0.578308 -0.727208 6 6 0 -1.824835 -0.364208 0.599432 7 1 0 -1.492156 2.474140 0.702273 8 1 0 0.085564 2.442896 1.493486 9 1 0 -0.125378 0.009560 1.841911 10 1 0 -1.587232 0.785116 2.424276 11 1 0 -0.071865 0.580572 -2.284226 12 1 0 -1.678538 -1.162491 -1.420623 13 1 0 -0.166639 -1.142361 -0.527562 14 1 0 -1.944483 -1.336558 1.074931 15 6 0 1.143238 2.420492 -0.869148 16 1 0 1.333482 2.455505 -1.936773 17 1 0 1.287495 3.366802 -0.362560 18 7 0 2.250559 0.248049 -0.854611 19 6 0 2.280883 1.416260 -0.209063 20 8 0 2.901100 1.840665 0.732425 21 16 0 3.275091 -0.913844 -0.449297 22 17 0 2.701920 -1.383578 1.546411 23 8 0 2.931689 -2.087726 -1.197327 24 8 0 4.650346 -0.513972 -0.360538 25 1 0 -1.589343 1.274968 -1.721011 26 6 0 -3.213243 0.174067 0.319105 27 8 0 -3.495104 1.350251 0.227677 28 6 0 -5.447835 -0.431923 -0.221100 29 1 0 -5.847362 0.195111 0.574633 30 1 0 -5.407598 0.160184 -1.134388 31 8 0 -4.092051 -0.811792 0.135817 32 6 0 -6.243807 -1.701142 -0.399886 33 1 0 -6.263933 -2.282733 0.521331 34 1 0 -7.269930 -1.450386 -0.669054 35 1 0 -5.822686 -2.318001 -1.193324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541239 0.000000 3 C 2.524069 1.466691 0.000000 4 C 2.951590 2.522816 1.470647 0.000000 5 C 2.520007 2.956608 2.521154 1.537578 0.000000 6 C 1.529507 2.565625 2.945146 2.557404 1.538100 7 H 2.148335 1.101106 2.035709 2.839234 3.396113 8 H 2.194338 1.088269 2.117998 3.438500 3.925513 9 H 1.089994 2.151810 2.881963 3.368499 2.801906 10 H 1.088369 2.149653 3.426991 3.929505 3.471538 11 H 3.927082 3.436031 2.118888 1.085944 2.185564 12 H 3.470534 3.946459 3.434685 2.155431 1.088343 13 H 2.793298 3.340917 2.849320 2.141591 1.089011 14 H 2.146860 3.486764 3.917129 3.472780 2.139151 15 C 3.731722 2.507414 1.428023 2.529506 3.733683 16 H 4.601381 3.442801 2.127887 2.693662 4.058978 17 H 4.103696 2.693260 2.126443 3.435315 4.613626 18 N 4.056265 3.689472 2.731297 3.019625 3.430557 19 C 3.828850 3.093376 2.346633 3.258203 3.939429 20 O 4.204085 3.490189 3.179171 4.306375 4.878895 21 S 4.948037 4.935981 4.217164 4.390981 4.373391 22 Cl 4.192607 4.675187 4.597687 4.962775 4.482701 23 O 5.475020 5.679438 4.863773 4.593403 4.308746 24 O 6.069189 5.881145 5.181860 5.572482 5.738977 25 H 3.376608 2.831431 2.032662 1.102197 2.164541 26 C 2.531828 3.171710 3.621395 3.115499 2.495259 27 O 2.908713 3.020982 3.554454 3.308585 3.237371 28 C 4.860457 5.485223 5.828306 5.052621 4.402925 29 H 4.933443 5.527562 6.101614 5.560800 5.005363 30 H 5.146520 5.489418 5.630601 4.773453 4.412390 31 O 3.636281 4.471210 4.817114 4.054572 3.145252 32 C 6.005089 6.806384 7.084738 6.161923 5.297971 33 H 6.043560 7.040765 7.466795 6.638298 5.601153 34 H 6.919567 7.616643 7.897876 6.986831 6.254752 35 H 6.219295 7.010809 7.085856 5.991973 5.076382 6 7 8 9 10 6 C 0.000000 7 H 2.859628 0.000000 8 H 3.511238 1.765275 0.000000 9 H 2.138133 3.039903 2.467189 0.000000 10 H 2.169668 2.413946 2.532361 1.754324 0.000000 11 H 3.504425 3.810775 4.214753 4.165804 4.950572 12 H 2.176989 4.215034 4.960132 3.798702 4.311005 13 H 2.150640 4.043337 4.123386 2.634963 3.800869 14 H 1.088981 3.855502 4.310517 2.389442 2.539658 15 C 4.326748 3.068802 2.588671 3.843413 4.580018 16 H 4.935392 3.866413 3.650225 4.731742 5.508133 17 H 4.953026 3.107600 2.396487 4.257579 4.763991 18 N 4.370119 4.624639 3.875322 3.601831 5.076237 19 C 4.547599 4.023117 2.961770 3.460548 4.721772 20 O 5.216668 4.438795 2.978110 3.707219 4.911382 21 S 5.235569 5.960805 5.021473 4.203035 5.897972 22 Cl 4.735758 5.760628 4.635734 3.165718 4.885766 23 O 5.368741 6.632459 5.988943 4.793875 6.464509 24 O 6.547667 6.912938 5.746104 5.285112 6.953431 25 H 2.850756 2.705506 3.808196 4.054487 4.174130 26 C 1.515256 2.898153 4.172395 3.446869 2.729292 27 O 2.422265 2.345243 3.951876 3.969666 2.963848 28 C 3.715371 4.994519 6.467062 5.725335 4.835644 29 H 4.061302 4.917121 6.410650 5.863576 4.681665 30 H 4.014636 4.904936 6.503178 6.064890 5.258310 31 O 2.357019 4.228201 5.467059 4.395438 3.749838 32 C 4.723699 6.420741 7.798643 6.737011 5.986740 33 H 4.836572 6.740210 7.974507 6.684339 5.907997 34 H 5.695427 7.117943 8.598692 7.712393 6.845379 35 H 4.797300 6.731374 8.049379 6.862179 6.376161 11 12 13 14 15 11 H 0.000000 12 H 2.522990 0.000000 13 H 2.462387 1.756076 0.000000 14 H 4.297211 2.515714 2.401339 0.000000 15 C 2.619967 4.593944 3.811349 5.237260 0.000000 16 H 2.368776 4.735881 4.144983 5.847663 1.085008 17 H 3.647428 5.516461 4.740705 5.885037 1.083025 18 N 2.747366 4.212813 2.807677 4.881853 2.438417 19 C 3.246552 4.877996 3.555045 5.203880 1.654821 20 O 4.418884 5.884526 4.460609 5.804458 2.447716 21 S 4.099067 5.054081 3.450195 5.453981 3.979808 22 Cl 5.121089 5.295336 3.547983 4.670500 4.768162 23 O 4.162031 4.707453 3.307860 5.431801 4.861100 24 O 5.215158 6.449738 4.860670 6.799190 4.601040 25 H 1.761288 2.457518 3.048260 3.842328 3.083001 26 C 4.100102 2.677380 3.425146 2.112585 5.043541 27 O 4.315162 3.511507 4.226367 3.215774 4.884942 28 C 5.846597 4.022461 5.337572 3.843376 7.210998 29 H 6.455852 4.816973 5.939216 4.222413 7.476986 30 H 5.474386 3.967026 5.434383 4.372013 6.934897 31 O 4.894608 2.893189 3.994773 2.401950 6.234251 32 C 6.844693 4.708899 6.104139 4.559845 8.472102 33 H 7.376406 5.104114 6.291075 4.456385 8.883690 34 H 7.651517 5.649018 7.111374 5.604893 9.263106 35 H 6.531748 4.308229 5.815173 4.598768 8.431045 16 17 18 19 20 16 H 0.000000 17 H 1.819539 0.000000 18 N 2.623922 3.300943 0.000000 19 C 2.227686 2.194310 1.335053 0.000000 20 O 3.155959 2.476249 2.340579 1.204652 0.000000 21 S 4.163526 4.720380 1.601231 2.544709 3.020539 22 Cl 5.361321 5.311392 2.937830 3.331374 3.331365 23 O 4.872576 5.757785 2.457080 3.698396 4.376886 24 O 4.722700 5.135092 2.565884 3.059916 3.130294 25 H 3.159609 3.807539 4.068176 4.157475 5.148149 26 C 5.564770 5.560114 5.588937 5.657511 6.350872 27 O 5.405708 5.223802 5.949692 5.792851 6.434804 28 C 7.567499 7.734016 7.754287 7.946635 8.705090 29 H 7.936061 7.864104 8.223252 8.256740 8.903276 30 H 7.166204 7.463403 7.663770 7.845170 8.680061 31 O 6.663879 6.829974 6.506375 6.759989 7.503042 32 C 8.778100 9.077772 8.726991 9.078819 9.871973 33 H 9.285144 9.472200 8.988585 9.339695 10.052104 34 H 9.533194 9.824905 9.672581 9.982349 10.781698 35 H 8.634224 9.141216 8.478008 8.976709 9.854311 21 22 23 24 25 21 S 0.000000 22 Cl 2.128856 0.000000 23 O 1.433692 2.841956 0.000000 24 O 1.434957 2.861649 2.476025 0.000000 25 H 5.483691 6.013223 5.658771 6.632111 0.000000 26 C 6.623630 6.238726 6.721270 7.922837 2.830390 27 O 7.170771 6.900434 7.426573 8.376734 2.726716 28 C 8.739208 8.393346 8.597158 10.099477 4.477854 29 H 9.246478 8.747962 9.242452 10.563106 4.956491 30 H 8.775646 8.679526 8.637174 10.110171 4.020689 31 O 7.391046 6.962382 7.262108 8.761539 3.750457 32 C 9.551528 9.160510 9.218193 10.958717 5.680373 33 H 9.685502 9.068947 9.356884 11.091785 6.287856 34 H 10.560948 10.215212 10.235150 11.960979 6.387741 35 H 9.235517 9.002678 8.757404 10.659852 5.577551 26 27 28 29 30 26 C 0.000000 27 O 1.212935 0.000000 28 C 2.377487 2.681549 0.000000 29 H 2.646567 2.643453 1.089029 0.000000 30 H 2.632115 2.632321 1.089177 1.765039 0.000000 31 O 1.333348 2.244820 1.452529 2.070635 2.070947 32 C 3.635612 4.154540 1.508791 2.168555 2.168704 33 H 3.922177 4.577250 2.154696 2.513182 3.072875 34 H 4.480180 4.785082 2.134938 2.505617 2.505744 35 H 3.912421 4.570881 2.154767 3.072786 2.513399 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651293 1.089629 0.000000 34 H 3.339840 1.090073 1.766875 0.000000 35 H 2.651485 1.089680 1.770871 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017396 0.533723 1.528859 2 6 0 -0.583695 1.858232 0.870835 3 6 0 -0.032400 1.703127 -0.479424 4 6 0 -0.683078 0.754259 -1.395432 5 6 0 -1.082871 -0.574643 -0.733368 6 6 0 -1.827117 -0.369165 0.596905 7 1 0 -1.488378 2.467640 0.720476 8 1 0 0.091419 2.427178 1.507114 9 1 0 -0.123533 -0.008316 1.837550 10 1 0 -1.582216 0.765721 2.429804 11 1 0 -0.080066 0.594055 -2.284243 12 1 0 -1.687935 -1.152304 -1.429570 13 1 0 -0.173577 -1.142038 -0.540516 14 1 0 -1.947453 -1.344871 1.065302 15 6 0 1.142623 2.420670 -0.858503 16 1 0 1.330037 2.463445 -1.926346 17 1 0 1.290183 3.362793 -0.345110 18 7 0 2.245551 0.245951 -0.863557 19 6 0 2.280009 1.409137 -0.209205 20 8 0 2.903644 1.825095 0.733794 21 16 0 3.268810 -0.921066 -0.469915 22 17 0 2.700108 -1.404857 1.523713 23 8 0 2.920987 -2.088511 -1.225932 24 8 0 4.645113 -0.524656 -0.381867 25 1 0 -1.594590 1.287192 -1.711606 26 6 0 -3.215182 0.174033 0.324486 27 8 0 -3.494893 1.351446 0.242799 28 6 0 -5.452463 -0.423310 -0.214217 29 1 0 -5.848548 0.198439 0.587362 30 1 0 -5.413501 0.175667 -1.123070 31 8 0 -4.096492 -0.808625 0.136087 32 6 0 -6.251502 -1.689520 -0.400500 33 1 0 -6.270311 -2.278081 0.516307 34 1 0 -7.277840 -1.434648 -0.664944 35 1 0 -5.833796 -2.301155 -1.199766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6404379 0.1526971 0.1406998 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9838179491 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.9069617428 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41042 LenP2D= 84450. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000138 -0.000082 0.000039 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21035712. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 2643 1829. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2632. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1972 216. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171717 A.U. after 12 cycles NFock= 12 Conv=0.29D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25160927D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41042 LenP2D= 84450. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002792 -0.000006087 -0.000001747 2 6 0.000002900 -0.000005082 -0.000000832 3 6 -0.000130917 0.000080627 0.000028329 4 6 -0.000006375 0.000004304 0.000000153 5 6 -0.000003181 -0.000000705 -0.000002897 6 6 -0.000001221 -0.000002324 0.000005326 7 1 0.000003370 -0.000004974 0.000003615 8 1 0.000000206 -0.000004434 -0.000000525 9 1 0.000001258 0.000001273 -0.000004065 10 1 0.000001384 -0.000004279 -0.000001973 11 1 -0.000002523 0.000002795 0.000002844 12 1 0.000000459 0.000006036 0.000002524 13 1 -0.000002119 0.000003854 -0.000003829 14 1 0.000000695 0.000002953 -0.000003939 15 6 -0.000028325 0.000036973 -0.000016246 16 1 -0.000002781 0.000003653 0.000005961 17 1 -0.000000313 -0.000001700 0.000003064 18 7 0.000133342 -0.000033393 0.000009089 19 6 0.000079828 -0.000017007 0.000087497 20 8 -0.000063402 -0.000050894 -0.000098409 21 16 0.000065309 -0.000047176 -0.000035656 22 17 0.000012545 0.000001640 -0.000040136 23 8 0.000034971 0.000094075 0.000055389 24 8 -0.000108042 -0.000041067 -0.000014243 25 1 0.000001535 -0.000002015 0.000002461 26 6 0.000001728 0.000002672 0.000003720 27 8 0.000002077 -0.000012039 0.000005709 28 6 -0.000000540 -0.000001499 0.000002624 29 1 0.000001303 -0.000005584 -0.000000781 30 1 -0.000000305 -0.000001846 0.000005048 31 8 0.000001241 0.000002116 -0.000000338 32 6 0.000000621 -0.000001780 0.000000465 33 1 0.000000790 -0.000000324 -0.000003189 34 1 0.000002848 -0.000002075 0.000002317 35 1 -0.000001159 0.000003311 0.000002672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133342 RMS 0.000032885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00021 0.00038 0.00077 Eigenvalues --- 0.00121 0.00148 0.00209 0.00298 0.00367 Eigenvalues --- 0.00431 0.00581 0.00679 0.00831 0.01012 Eigenvalues --- 0.01152 0.01246 0.01843 0.02235 0.02388 Eigenvalues --- 0.02656 0.02946 0.03154 0.03650 0.04242 Eigenvalues --- 0.04491 0.04762 0.04845 0.05069 0.05199 Eigenvalues --- 0.05255 0.05545 0.05700 0.05772 0.05927 Eigenvalues --- 0.06285 0.06444 0.06582 0.06843 0.07631 Eigenvalues --- 0.08212 0.08415 0.08983 0.09896 0.10757 Eigenvalues --- 0.11070 0.11275 0.11500 0.12225 0.12456 Eigenvalues --- 0.13279 0.13615 0.14562 0.14834 0.15543 Eigenvalues --- 0.16227 0.17088 0.17686 0.18623 0.19614 Eigenvalues --- 0.24283 0.25687 0.26728 0.27340 0.28959 Eigenvalues --- 0.29516 0.31185 0.35673 0.37595 0.40486 Eigenvalues --- 0.43510 0.44217 0.46920 0.52217 0.56855 Eigenvalues --- 0.60569 0.61342 0.63618 0.66913 0.68855 Eigenvalues --- 0.74564 0.74997 0.76221 0.77700 0.77965 Eigenvalues --- 0.81918 0.84165 0.85508 0.86720 0.88061 Eigenvalues --- 0.88515 0.90239 0.90638 0.95605 0.99133 Eigenvalues --- 1.07193 1.53131 1.55053 1.61698 Eigenvectors required to have negative eigenvalues: Z23 X23 Y22 X22 X20 1 0.26649 -0.26134 0.25384 0.24374 0.24057 Z22 Y10 Z24 Y9 Z20 1 0.22453 -0.22091 -0.21394 -0.20849 -0.20181 RFO step: Lambda0=2.555144944D-06 Lambda=-1.26987928D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.143 B after Tr= 0.000238 0.000394 0.000539 Rot= 1.000000 0.000146 0.000040 -0.000029 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92655 0.00000 0.00000 0.00055 0.00050 -1.92605 Y1 1.03445 -0.00001 0.00000 -0.00372 -0.00259 1.03185 Z1 2.88498 -0.00000 0.00000 -0.00124 -0.00116 2.88382 X2 -1.10863 0.00000 0.00000 0.00062 0.00052 -1.10811 Y2 3.52952 -0.00001 0.00000 -0.00276 -0.00196 3.52756 Z2 1.62466 -0.00000 0.00000 0.00071 0.00013 1.62479 X3 -0.05928 -0.00013 0.00000 0.00008 0.00020 -0.05908 Y3 3.21909 0.00008 0.00000 -0.00071 -0.00059 3.21850 Z3 -0.92181 0.00003 0.00000 0.00028 -0.00013 -0.92193 X4 -1.28052 -0.00001 0.00000 -0.00023 0.00013 -1.28039 Y4 1.41034 0.00000 0.00000 0.00077 0.00032 1.41066 Z4 -2.64241 0.00000 0.00000 -0.00097 -0.00095 -2.64336 X5 -2.03438 -0.00000 0.00000 -0.00078 -0.00037 -2.03475 Y5 -1.09284 -0.00000 0.00000 -0.00009 -0.00022 -1.09306 Z5 -1.37422 -0.00000 0.00000 -0.00305 -0.00235 -1.37658 X6 -3.44844 -0.00000 0.00000 -0.00015 0.00004 -3.44840 Y6 -0.68825 -0.00000 0.00000 -0.00194 -0.00142 -0.68967 Z6 1.13276 0.00001 0.00000 -0.00239 -0.00193 1.13084 X7 -2.81977 0.00000 0.00000 0.00066 0.00052 -2.81925 Y7 4.67545 -0.00000 0.00000 -0.00236 -0.00174 4.67370 Z7 1.32710 0.00000 0.00000 0.00191 0.00086 1.32796 X8 0.16169 0.00000 0.00000 0.00089 0.00063 0.16232 Y8 4.61640 -0.00000 0.00000 -0.00383 -0.00260 4.61380 Z8 2.82228 -0.00000 0.00000 0.00139 0.00060 2.82288 X9 -0.23693 0.00000 0.00000 0.00054 0.00050 -0.23643 Y9 0.01807 0.00000 0.00000 -0.00448 -0.00308 0.01498 Z9 3.48071 -0.00000 0.00000 -0.00253 -0.00201 3.47870 X10 -2.99943 0.00000 0.00000 0.00102 0.00081 -2.99863 Y10 1.48365 -0.00000 0.00000 -0.00502 -0.00347 1.48019 Z10 4.58122 -0.00000 0.00000 -0.00060 -0.00073 4.58049 X11 -0.13580 -0.00000 0.00000 -0.00040 0.00012 -0.13569 Y11 1.09712 0.00000 0.00000 0.00194 0.00106 1.09818 Z11 -4.31656 0.00000 0.00000 -0.00131 -0.00110 -4.31766 X12 -3.17198 0.00000 0.00000 -0.00140 -0.00082 -3.17279 Y12 -2.19679 0.00001 0.00000 0.00143 0.00085 -2.19594 Z12 -2.68459 0.00000 0.00000 -0.00380 -0.00287 -2.68746 X13 -0.31490 -0.00000 0.00000 -0.00100 -0.00055 -0.31546 Y13 -2.15875 0.00000 0.00000 -0.00091 -0.00083 -2.15958 Z13 -0.99695 -0.00000 0.00000 -0.00440 -0.00325 -1.00020 X14 -3.67454 0.00000 0.00000 -0.00032 -0.00010 -3.67464 Y14 -2.52573 0.00000 0.00000 -0.00265 -0.00188 -2.52760 Z14 2.03133 -0.00000 0.00000 -0.00389 -0.00291 2.02842 X15 2.16041 -0.00003 0.00000 -0.00015 -0.00005 2.16036 Y15 4.57407 0.00004 0.00000 0.00030 0.00034 4.57441 Z15 -1.64245 -0.00002 0.00000 0.00081 0.00018 -1.64227 X16 2.51992 -0.00000 0.00000 -0.00069 -0.00043 2.51948 Y16 4.64023 0.00000 0.00000 0.00162 0.00109 4.64133 Z16 -3.65997 0.00001 0.00000 0.00073 0.00012 -3.65986 X17 2.43301 -0.00000 0.00000 -0.00107 -0.00115 2.43186 Y17 6.36233 -0.00000 0.00000 0.00011 0.00044 6.36278 Z17 -0.68514 0.00000 0.00000 0.00145 0.00032 -0.68482 X18 4.25294 0.00013 0.00000 -0.00109 -0.00075 4.25219 Y18 0.46875 -0.00003 0.00000 -0.00011 0.00007 0.46881 Z18 -1.61498 0.00001 0.00000 0.00181 0.00255 -1.61243 X19 4.31024 0.00008 0.00000 0.00095 0.00106 4.31130 Y19 2.67634 -0.00002 0.00000 0.00130 0.00183 2.67817 Z19 -0.39507 0.00009 0.00000 -0.00057 -0.00047 -0.39554 X20 5.48228 -0.00006 0.00000 0.00373 0.00365 5.48594 Y20 3.47835 -0.00005 0.00000 0.00252 0.00364 3.48200 Z20 1.38408 -0.00010 0.00000 -0.00295 -0.00299 1.38109 X21 6.18902 0.00007 0.00000 -0.00069 -0.00029 6.18874 Y21 -1.72692 -0.00005 0.00000 0.00020 0.00071 -1.72621 Z21 -0.84905 -0.00004 0.00000 0.00162 0.00316 -0.84589 X22 5.10589 0.00001 0.00000 0.00477 0.00493 5.11081 Y22 -2.61458 0.00000 0.00000 0.00484 0.00639 -2.60819 Z22 2.92229 -0.00004 0.00000 0.00425 0.00595 2.92825 X23 5.54009 0.00003 0.00000 -0.00349 -0.00284 5.53725 Y23 -3.94523 0.00009 0.00000 -0.00126 -0.00120 -3.94643 Z23 -2.26262 0.00006 0.00000 0.00518 0.00732 -2.25530 X24 8.78788 -0.00011 0.00000 -0.00020 0.00015 8.78803 Y24 -0.97127 -0.00004 0.00000 -0.00047 0.00025 -0.97102 Z24 -0.68132 -0.00001 0.00000 -0.00317 -0.00165 -0.68297 X25 -3.00342 0.00000 0.00000 -0.00004 0.00031 -3.00311 Y25 2.40934 -0.00000 0.00000 0.00169 0.00095 2.41029 Z25 -3.25224 0.00000 0.00000 -0.00011 -0.00051 -3.25275 X26 -6.07215 0.00000 0.00000 -0.00004 0.00013 -6.07202 Y26 0.32894 0.00000 0.00000 -0.00095 -0.00074 0.32820 Z26 0.60302 0.00000 0.00000 -0.00099 -0.00103 0.60200 X27 -6.60479 0.00000 0.00000 0.00065 0.00070 -6.60409 Y27 2.55160 -0.00001 0.00000 -0.00072 -0.00059 2.55102 Z27 0.43025 0.00001 0.00000 -0.00019 -0.00092 0.42933 X28 -10.29492 -0.00000 0.00000 -0.00089 -0.00057 -10.29549 Y28 -0.81622 -0.00000 0.00000 0.00077 0.00044 -0.81578 Z28 -0.41782 0.00000 0.00000 0.00059 0.00055 -0.41727 X29 -11.04991 0.00000 0.00000 0.00014 0.00026 -11.04965 Y29 0.36871 -0.00001 0.00000 0.00050 0.00056 0.36926 Z29 1.08590 -0.00000 0.00000 0.00132 0.00087 1.08677 X30 -10.21888 -0.00000 0.00000 -0.00127 -0.00088 -10.21976 Y30 0.30270 -0.00000 0.00000 0.00134 0.00051 0.30321 Z30 -2.14368 0.00001 0.00000 0.00094 0.00058 -2.14310 X31 -7.73286 0.00000 0.00000 -0.00083 -0.00052 -7.73338 Y31 -1.53407 0.00000 0.00000 -0.00028 -0.00027 -1.53433 Z31 0.25666 -0.00000 0.00000 -0.00075 -0.00038 0.25628 X32 -11.79908 0.00000 0.00000 -0.00180 -0.00132 -11.80040 Y32 -3.21469 -0.00000 0.00000 0.00137 0.00085 -3.21384 Z32 -0.75567 0.00000 0.00000 0.00041 0.00095 -0.75472 X33 -11.83712 0.00000 0.00000 -0.00138 -0.00097 -11.83809 Y33 -4.31374 -0.00000 0.00000 0.00078 0.00076 -4.31298 Z33 0.98517 -0.00000 0.00000 0.00004 0.00090 0.98607 X34 -13.73818 0.00000 0.00000 -0.00188 -0.00138 -13.73955 Y34 -2.74083 -0.00000 0.00000 0.00216 0.00138 -2.73945 Z34 -1.26433 0.00000 0.00000 0.00144 0.00168 -1.26264 X35 -11.00328 -0.00000 0.00000 -0.00283 -0.00216 -11.00544 Y35 -4.38039 0.00000 0.00000 0.00165 0.00073 -4.37965 Z35 -2.25505 0.00000 0.00000 -0.00035 0.00060 -2.25446 Item Value Threshold Converged? Maximum Force 0.000133 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.007316 0.000060 NO RMS Displacement 0.001834 0.000040 NO Predicted change in Energy= 2.901643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.019222 0.546034 1.526053 2 6 0 -0.586387 1.866704 0.859803 3 6 0 -0.031263 1.703157 -0.487865 4 6 0 -0.677556 0.746487 -1.398805 5 6 0 -1.076741 -0.578423 -0.728453 6 6 0 -1.824815 -0.364960 0.598413 7 1 0 -1.491881 2.473217 0.702728 8 1 0 0.085897 2.441520 1.493802 9 1 0 -0.125112 0.007929 1.840846 10 1 0 -1.586805 0.783281 2.423891 11 1 0 -0.071804 0.581133 -2.284808 12 1 0 -1.678970 -1.162039 -1.422144 13 1 0 -0.166932 -1.142801 -0.529283 14 1 0 -1.944534 -1.337551 1.073393 15 6 0 1.143212 2.420671 -0.869051 16 1 0 1.333253 2.456084 -1.936712 17 1 0 1.286887 3.367037 -0.362390 18 7 0 2.250163 0.248084 -0.853261 19 6 0 2.281443 1.417228 -0.209309 20 8 0 2.903033 1.842593 0.730843 21 16 0 3.274939 -0.913469 -0.447627 22 17 0 2.704527 -1.380195 1.549562 23 8 0 2.930187 -2.088359 -1.193455 24 8 0 4.650423 -0.513841 -0.361412 25 1 0 -1.589177 1.275473 -1.721280 26 6 0 -3.213175 0.173677 0.318563 27 8 0 -3.494734 1.349940 0.227190 28 6 0 -5.448138 -0.431691 -0.220811 29 1 0 -5.847222 0.195406 0.575095 30 1 0 -5.408064 0.160452 -1.134082 31 8 0 -4.092328 -0.811934 0.135617 32 6 0 -6.244503 -1.700692 -0.399381 33 1 0 -6.264446 -2.282331 0.521808 34 1 0 -7.270659 -1.449656 -0.668163 35 1 0 -5.823829 -2.317613 -1.193007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541234 0.000000 3 C 2.524057 1.466670 0.000000 4 C 2.951561 2.522798 1.470621 0.000000 5 C 2.520022 2.956628 2.521213 1.537565 0.000000 6 C 1.529512 2.565610 2.945156 2.557420 1.538101 7 H 2.148326 1.101113 2.035659 2.839219 3.396046 8 H 2.194355 1.088271 2.117997 3.438484 3.925582 9 H 1.089993 2.151805 2.881927 3.368383 2.801911 10 H 1.088370 2.149653 3.426982 3.929516 3.471552 11 H 3.927021 3.435996 2.118865 1.085946 2.185569 12 H 3.470539 3.946429 3.434701 2.155423 1.088345 13 H 2.793379 3.341051 2.849491 2.141544 1.089010 14 H 2.146857 3.486751 3.917147 3.472782 2.139157 15 C 3.731877 2.507455 1.428117 2.529570 3.733969 16 H 4.601432 3.442803 2.127901 2.693588 4.059088 17 H 4.103951 2.693309 2.126442 3.435181 4.613826 18 N 4.054478 3.687891 2.730505 3.019530 3.430303 19 C 3.829471 3.093457 2.346903 3.258905 3.940752 20 O 4.206841 3.491886 3.180375 4.307838 4.881543 21 S 4.946249 4.934427 4.216553 4.391173 4.373584 22 Cl 4.192519 4.674209 4.598121 4.965292 4.486666 23 O 5.471159 5.676679 4.862473 4.592856 4.307158 24 O 6.068833 5.880692 5.181627 5.572429 5.739277 25 H 3.376700 2.831454 2.032566 1.102211 2.164538 26 C 2.531820 3.171640 3.621354 3.115579 2.495245 27 O 2.908860 3.020881 3.554110 3.308249 3.237055 28 C 4.860327 5.485159 5.828502 5.053141 4.403220 29 H 4.933238 5.527266 6.101522 5.561063 5.005550 30 H 5.146545 5.489576 5.630944 4.774016 4.412577 31 O 3.636120 4.471148 4.817330 4.055096 3.145618 32 C 6.004884 6.806330 7.085081 6.162665 5.298447 33 H 6.043222 7.040531 7.467003 6.638963 5.601673 34 H 6.919380 7.616587 7.898202 6.987553 6.255182 35 H 6.219165 7.010944 7.086441 5.992928 5.076952 6 7 8 9 10 6 C 0.000000 7 H 2.859541 0.000000 8 H 3.511249 1.765272 0.000000 9 H 2.138148 3.039904 2.467251 0.000000 10 H 2.169672 2.413980 2.532341 1.754325 0.000000 11 H 3.504441 3.810771 4.214713 4.165625 4.950549 12 H 2.176983 4.214875 4.960154 3.798737 4.311003 13 H 2.150654 4.043381 4.123609 2.635041 3.800930 14 H 1.088977 3.855417 4.310541 2.389476 2.539634 15 C 4.326936 3.068707 2.588711 3.843633 4.580120 16 H 4.935438 3.866306 3.650280 4.731833 5.508164 17 H 4.953144 3.107240 2.396750 4.258121 4.764164 18 N 4.369054 4.623334 3.873489 3.599698 5.074296 19 C 4.548622 4.023046 2.961450 3.461325 4.722178 20 O 5.219519 4.440017 2.979443 3.710494 4.913980 21 S 5.234745 5.959491 5.019471 4.200766 5.895856 22 Cl 4.738177 5.759839 4.633124 3.165216 4.884732 23 O 5.365720 6.630096 5.985912 4.789182 6.460242 24 O 6.547682 6.912511 5.745509 5.284688 6.952945 25 H 2.850881 2.705526 3.808187 4.054491 4.174291 26 C 1.515252 2.897986 4.172311 3.446876 2.729305 27 O 2.422255 2.345060 3.951806 3.969790 2.964253 28 C 3.715380 4.994335 6.466899 5.725234 4.835339 29 H 4.061318 4.916676 6.410222 5.863430 4.681325 30 H 4.014632 4.905022 6.503280 6.064902 5.258242 31 O 2.357028 4.228020 5.466918 4.395314 3.749474 32 C 4.723707 6.420559 7.798463 6.736835 5.986246 33 H 4.836579 6.739832 7.974107 6.684053 5.907303 34 H 5.695436 7.117762 8.598502 7.712231 6.844925 35 H 4.797307 6.731392 8.049419 6.862054 6.375725 11 12 13 14 15 11 H 0.000000 12 H 2.523058 0.000000 13 H 2.462289 1.756084 0.000000 14 H 4.297207 2.515757 2.401327 0.000000 15 C 2.620025 4.594174 3.811856 5.237509 0.000000 16 H 2.368712 4.735935 4.145284 5.847760 1.085021 17 H 3.647326 5.516513 4.741316 5.885295 1.083031 18 N 2.748050 4.213094 2.807467 4.880750 2.438386 19 C 3.247233 4.879391 3.556778 5.205095 1.654608 20 O 4.419852 5.887098 4.463763 5.807716 2.447612 21 S 4.099970 5.054966 3.450468 5.453095 3.979742 22 Cl 5.124179 5.300346 3.552918 4.673577 4.768016 23 O 4.162835 4.706878 3.305655 5.428188 4.861057 24 O 5.215156 6.450313 4.861140 6.799311 4.601042 25 H 1.761275 2.457439 3.048226 3.842443 3.082810 26 C 4.100217 2.677308 3.425136 2.112588 5.043562 27 O 4.314818 3.511031 4.226142 3.215865 4.884542 28 C 5.847296 4.022840 5.337788 3.843278 7.211247 29 H 6.456259 4.817254 5.939372 4.222467 7.476866 30 H 5.475109 3.967128 5.434494 4.371842 6.935275 31 O 4.895274 2.893698 3.995035 2.401815 6.234579 32 C 6.845712 4.709594 6.104506 4.559678 8.472576 33 H 7.377353 5.104957 6.291502 4.456287 8.884037 34 H 7.652526 5.649619 7.111708 5.604747 9.263531 35 H 6.533035 4.309026 5.815600 4.598480 8.431841 16 17 18 19 20 16 H 0.000000 17 H 1.819471 0.000000 18 N 2.624853 3.301018 0.000000 19 C 2.227601 2.194158 1.335122 0.000000 20 O 3.155381 2.476089 2.340531 1.204656 0.000000 21 S 4.164301 4.720418 1.601221 2.544794 3.020428 22 Cl 5.362046 5.310505 2.937907 3.331396 3.331076 23 O 4.873868 5.757816 2.457058 3.698453 4.376762 24 O 4.722885 5.135620 2.565871 3.060103 3.130363 25 H 3.159248 3.806962 4.068109 4.157865 5.149221 26 C 5.564680 5.559839 5.588092 5.658259 6.353209 27 O 5.405135 5.223043 5.948555 5.793037 6.436443 28 C 7.567750 7.733753 7.754091 7.947645 8.707473 29 H 7.935935 7.863436 8.222568 8.257319 8.905304 30 H 7.166554 7.463247 7.663875 7.846222 8.682274 31 O 6.664190 6.829917 6.506052 6.761146 7.505724 32 C 8.778642 9.077724 8.727147 9.080160 9.874700 33 H 9.285576 9.472053 8.988458 9.340957 10.054918 34 H 9.533694 9.824745 9.672778 9.983597 10.784254 35 H 8.635109 9.141523 8.478654 8.978426 9.857314 21 22 23 24 25 21 S 0.000000 22 Cl 2.128842 0.000000 23 O 1.433694 2.841929 0.000000 24 O 1.434954 2.861625 2.476008 0.000000 25 H 5.483910 6.015552 5.658499 6.632005 0.000000 26 C 6.623032 6.240919 6.718922 7.922830 2.830598 27 O 7.169858 6.901676 7.424267 8.376378 2.726395 28 C 8.739315 8.396418 8.595751 10.099874 4.478549 29 H 9.246046 8.750115 9.240469 10.563173 4.956897 30 H 8.776051 8.682722 8.636384 10.110631 4.021440 31 O 7.391015 6.965587 7.260263 8.761940 3.751147 32 C 9.552058 9.164400 9.217146 10.959447 5.681288 33 H 9.685734 9.072629 9.355268 11.092430 6.288685 34 H 10.561522 10.218975 10.234312 11.961690 6.388632 35 H 9.236600 9.007402 8.757018 10.660915 5.578675 26 27 28 29 30 26 C 0.000000 27 O 1.212939 0.000000 28 C 2.377489 2.681549 0.000000 29 H 2.646598 2.643517 1.089029 0.000000 30 H 2.632088 2.632256 1.089176 1.765040 0.000000 31 O 1.333344 2.244817 1.452531 2.070634 2.070949 32 C 3.635608 4.154537 1.508790 2.168554 2.168703 33 H 3.922185 4.577281 2.154695 2.513185 3.072873 34 H 4.480179 4.785081 2.134937 2.505612 2.505751 35 H 3.912401 4.570841 2.154765 3.072784 2.513393 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651284 1.089629 0.000000 34 H 3.339841 1.090073 1.766874 0.000000 35 H 2.651491 1.089679 1.770870 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016887 0.530912 1.528508 2 6 0 -0.583101 1.856223 0.872166 3 6 0 -0.032365 1.702879 -0.478499 4 6 0 -0.683503 0.755386 -1.395561 5 6 0 -1.083638 -0.574273 -0.735254 6 6 0 -1.827272 -0.370413 0.595611 7 1 0 -1.487706 2.466039 0.722950 8 1 0 0.092351 2.424165 1.508987 9 1 0 -0.123043 -0.011809 1.836048 10 1 0 -1.581258 0.761793 2.430022 11 1 0 -0.080768 0.596212 -2.284747 12 1 0 -1.689233 -1.150663 -1.432050 13 1 0 -0.174498 -1.142321 -0.543602 14 1 0 -1.947740 -1.346727 1.062698 15 6 0 1.142562 2.421008 -0.857121 16 1 0 1.329496 2.465047 -1.925011 17 1 0 1.289857 3.362728 -0.342900 18 7 0 2.244712 0.245932 -0.863049 19 6 0 2.280518 1.409506 -0.209319 20 8 0 2.905857 1.825520 0.732530 21 16 0 3.268103 -0.921271 -0.470342 22 17 0 2.702614 -1.403644 1.524527 23 8 0 2.918511 -2.089037 -1.225052 24 8 0 4.644726 -0.525418 -0.384877 25 1 0 -1.594901 1.289092 -1.710808 26 6 0 -3.215258 0.173633 0.324501 27 8 0 -3.494466 1.351245 0.243936 28 6 0 -5.453163 -0.422219 -0.213266 29 1 0 -5.848472 0.198990 0.589115 30 1 0 -5.414495 0.177552 -1.121607 31 8 0 -4.097146 -0.808454 0.135858 32 6 0 -6.252882 -1.687905 -0.400181 33 1 0 -6.271373 -2.277282 0.516107 34 1 0 -7.279274 -1.432340 -0.663746 35 1 0 -5.835954 -2.299004 -1.200261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6405811 0.1526651 0.1406840 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9491935241 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8723404285 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41038 LenP2D= 84449. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000083 0.000039 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21099312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 2617 1737. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2646 1818. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171724 A.U. after 12 cycles NFock= 12 Conv=0.28D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25143596D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41038 LenP2D= 84449. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002996 -0.000006109 -0.000001307 2 6 0.000002602 -0.000005031 -0.000000489 3 6 -0.000113397 0.000070098 0.000025107 4 6 -0.000006039 0.000003891 0.000000546 5 6 -0.000003233 -0.000000593 -0.000002744 6 6 -0.000000916 -0.000002502 0.000004494 7 1 0.000003345 -0.000004841 0.000003490 8 1 0.000000277 -0.000004369 -0.000000511 9 1 0.000001320 0.000001235 -0.000004052 10 1 0.000001354 -0.000004116 -0.000001912 11 1 -0.000002463 0.000002653 0.000002897 12 1 0.000000494 0.000005924 0.000002511 13 1 -0.000001652 0.000003748 -0.000003306 14 1 0.000000535 0.000002944 -0.000003716 15 6 -0.000023498 0.000032096 -0.000013077 16 1 -0.000002656 0.000003510 0.000005653 17 1 -0.000000324 -0.000001683 0.000002964 18 7 0.000115071 -0.000025026 0.000010124 19 6 0.000071279 -0.000013095 0.000079657 20 8 -0.000059021 -0.000047483 -0.000091301 21 16 0.000060587 -0.000043187 -0.000034210 22 17 0.000011665 0.000001270 -0.000038749 23 8 0.000032719 0.000088117 0.000050902 24 8 -0.000100773 -0.000038103 -0.000013792 25 1 0.000001580 -0.000002169 0.000002360 26 6 0.000001644 0.000002182 0.000003667 27 8 0.000001896 -0.000011233 0.000005979 28 6 -0.000000363 -0.000001547 0.000002854 29 1 0.000001243 -0.000005320 -0.000000648 30 1 -0.000000316 -0.000001676 0.000004650 31 8 0.000001003 0.000001623 -0.000000277 32 6 0.000000616 -0.000001829 0.000000395 33 1 0.000000761 -0.000000471 -0.000002861 34 1 0.000002767 -0.000001979 0.000002216 35 1 -0.000001104 0.000003069 0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115071 RMS 0.000029624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00021 0.00038 0.00077 Eigenvalues --- 0.00121 0.00148 0.00209 0.00298 0.00367 Eigenvalues --- 0.00431 0.00581 0.00679 0.00831 0.01012 Eigenvalues --- 0.01152 0.01246 0.01843 0.02235 0.02388 Eigenvalues --- 0.02656 0.02946 0.03154 0.03650 0.04242 Eigenvalues --- 0.04491 0.04762 0.04845 0.05069 0.05199 Eigenvalues --- 0.05255 0.05545 0.05700 0.05772 0.05927 Eigenvalues --- 0.06285 0.06445 0.06582 0.06843 0.07631 Eigenvalues --- 0.08212 0.08415 0.08983 0.09896 0.10757 Eigenvalues --- 0.11070 0.11275 0.11499 0.12225 0.12457 Eigenvalues --- 0.13280 0.13615 0.14562 0.14834 0.15543 Eigenvalues --- 0.16227 0.17088 0.17686 0.18623 0.19614 Eigenvalues --- 0.24283 0.25687 0.26728 0.27340 0.28959 Eigenvalues --- 0.29516 0.31185 0.35673 0.37595 0.40486 Eigenvalues --- 0.43510 0.44217 0.46920 0.52217 0.56855 Eigenvalues --- 0.60569 0.61341 0.63618 0.66913 0.68854 Eigenvalues --- 0.74564 0.74997 0.76222 0.77700 0.77965 Eigenvalues --- 0.81918 0.84165 0.85508 0.86720 0.88061 Eigenvalues --- 0.88515 0.90239 0.90638 0.95605 0.99133 Eigenvalues --- 1.07193 1.53131 1.55052 1.61699 Eigenvectors required to have negative eigenvalues: Z23 X23 Y22 X22 X20 1 0.26646 -0.26133 0.25382 0.24374 0.24056 Z22 Y10 Z24 Y9 Z20 1 0.22451 -0.22093 -0.21395 -0.20850 -0.20180 RFO step: Lambda0=1.941229981D-06 Lambda=-9.45702392D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.164 B after Tr= 0.000232 0.000394 0.000543 Rot= 1.000000 0.000147 0.000040 -0.000029 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92605 0.00000 0.00000 0.00058 0.00053 -1.92552 Y1 1.03185 -0.00001 0.00000 -0.00372 -0.00259 1.02927 Z1 2.88382 -0.00000 0.00000 -0.00123 -0.00114 2.88268 X2 -1.10811 0.00000 0.00000 0.00064 0.00053 -1.10758 Y2 3.52756 -0.00001 0.00000 -0.00276 -0.00196 3.52560 Z2 1.62479 -0.00000 0.00000 0.00071 0.00013 1.62492 X3 -0.05908 -0.00011 0.00000 0.00007 0.00019 -0.05889 Y3 3.21850 0.00007 0.00000 -0.00071 -0.00059 3.21791 Z3 -0.92193 0.00003 0.00000 0.00027 -0.00013 -0.92206 X4 -1.28039 -0.00001 0.00000 -0.00025 0.00011 -1.28028 Y4 1.41066 0.00000 0.00000 0.00076 0.00031 1.41096 Z4 -2.64336 0.00000 0.00000 -0.00097 -0.00094 -2.64430 X5 -2.03475 -0.00000 0.00000 -0.00078 -0.00038 -2.03513 Y5 -1.09306 -0.00000 0.00000 -0.00010 -0.00022 -1.09329 Z5 -1.37658 -0.00000 0.00000 -0.00303 -0.00233 -1.37891 X6 -3.44840 -0.00000 0.00000 -0.00013 0.00005 -3.44835 Y6 -0.68967 -0.00000 0.00000 -0.00194 -0.00142 -0.69109 Z6 1.13084 0.00000 0.00000 -0.00237 -0.00189 1.12894 X7 -2.81925 0.00000 0.00000 0.00068 0.00053 -2.81871 Y7 4.67370 -0.00000 0.00000 -0.00236 -0.00174 4.67196 Z7 1.32796 0.00000 0.00000 0.00192 0.00087 1.32884 X8 0.16232 0.00000 0.00000 0.00092 0.00066 0.16298 Y8 4.61380 -0.00000 0.00000 -0.00383 -0.00260 4.61121 Z8 2.82288 -0.00000 0.00000 0.00138 0.00058 2.82346 X9 -0.23643 0.00000 0.00000 0.00058 0.00054 -0.23589 Y9 0.01498 0.00000 0.00000 -0.00448 -0.00308 0.01191 Z9 3.47870 -0.00000 0.00000 -0.00253 -0.00201 3.47669 X10 -2.99863 0.00000 0.00000 0.00107 0.00085 -2.99778 Y10 1.48019 -0.00000 0.00000 -0.00502 -0.00346 1.47673 Z10 4.58049 -0.00000 0.00000 -0.00058 -0.00070 4.57979 X11 -0.13569 -0.00000 0.00000 -0.00042 0.00008 -0.13561 Y11 1.09818 0.00000 0.00000 0.00192 0.00104 1.09923 Z11 -4.31766 0.00000 0.00000 -0.00131 -0.00110 -4.31876 X12 -3.17279 0.00000 0.00000 -0.00141 -0.00084 -3.17363 Y12 -2.19594 0.00001 0.00000 0.00143 0.00085 -2.19509 Z12 -2.68746 0.00000 0.00000 -0.00377 -0.00284 -2.69030 X13 -0.31546 -0.00000 0.00000 -0.00100 -0.00056 -0.31601 Y13 -2.15958 0.00000 0.00000 -0.00092 -0.00084 -2.16042 Z13 -1.00020 -0.00000 0.00000 -0.00439 -0.00324 -1.00344 X14 -3.67464 0.00000 0.00000 -0.00030 -0.00008 -3.67472 Y14 -2.52760 0.00000 0.00000 -0.00264 -0.00187 -2.52948 Z14 2.02842 -0.00000 0.00000 -0.00386 -0.00287 2.02555 X15 2.16036 -0.00002 0.00000 -0.00016 -0.00006 2.16029 Y15 4.57441 0.00003 0.00000 0.00030 0.00034 4.57474 Z15 -1.64227 -0.00001 0.00000 0.00078 0.00016 -1.64211 X16 2.51948 -0.00000 0.00000 -0.00071 -0.00046 2.51902 Y16 4.64133 0.00000 0.00000 0.00162 0.00109 4.64241 Z16 -3.65986 0.00001 0.00000 0.00070 0.00009 -3.65977 X17 2.43186 -0.00000 0.00000 -0.00108 -0.00116 2.43070 Y17 6.36278 -0.00000 0.00000 0.00011 0.00045 6.36323 Z17 -0.68482 0.00000 0.00000 0.00141 0.00028 -0.68453 X18 4.25219 0.00012 0.00000 -0.00112 -0.00078 4.25141 Y18 0.46881 -0.00003 0.00000 -0.00011 0.00006 0.46888 Z18 -1.61243 0.00001 0.00000 0.00181 0.00255 -1.60988 X19 4.31130 0.00007 0.00000 0.00094 0.00105 4.31235 Y19 2.67817 -0.00001 0.00000 0.00131 0.00184 2.68001 Z19 -0.39554 0.00008 0.00000 -0.00059 -0.00050 -0.39603 X20 5.48594 -0.00006 0.00000 0.00375 0.00367 5.48960 Y20 3.48200 -0.00005 0.00000 0.00255 0.00367 3.48566 Z20 1.38109 -0.00009 0.00000 -0.00300 -0.00304 1.37805 X21 6.18874 0.00006 0.00000 -0.00074 -0.00034 6.18840 Y21 -1.72621 -0.00004 0.00000 0.00019 0.00070 -1.72551 Z21 -0.84589 -0.00003 0.00000 0.00163 0.00317 -0.84273 X22 5.11081 0.00001 0.00000 0.00473 0.00488 5.11570 Y22 -2.60819 0.00000 0.00000 0.00488 0.00643 -2.60176 Z22 2.92825 -0.00004 0.00000 0.00426 0.00597 2.93422 X23 5.53725 0.00003 0.00000 -0.00355 -0.00291 5.53434 Y23 -3.94643 0.00009 0.00000 -0.00127 -0.00121 -3.94764 Z23 -2.25530 0.00005 0.00000 0.00521 0.00735 -2.24795 X24 8.78803 -0.00010 0.00000 -0.00024 0.00010 8.78813 Y24 -0.97102 -0.00004 0.00000 -0.00049 0.00021 -0.97081 Z24 -0.68297 -0.00001 0.00000 -0.00318 -0.00166 -0.68463 X25 -3.00311 0.00000 0.00000 -0.00006 0.00029 -3.00282 Y25 2.41029 -0.00000 0.00000 0.00168 0.00094 2.41123 Z25 -3.25275 0.00000 0.00000 -0.00009 -0.00049 -3.25324 X26 -6.07202 0.00000 0.00000 -0.00003 0.00014 -6.07189 Y26 0.32820 0.00000 0.00000 -0.00095 -0.00074 0.32747 Z26 0.60200 0.00000 0.00000 -0.00094 -0.00097 0.60102 X27 -6.60409 0.00000 0.00000 0.00064 0.00069 -6.60340 Y27 2.55102 -0.00001 0.00000 -0.00072 -0.00058 2.55043 Z27 0.42933 0.00001 0.00000 -0.00008 -0.00081 0.42852 X28 -10.29549 -0.00000 0.00000 -0.00086 -0.00055 -10.29604 Y28 -0.81578 -0.00000 0.00000 0.00077 0.00044 -0.81534 Z28 -0.41727 0.00000 0.00000 0.00058 0.00054 -0.41673 X29 -11.04965 0.00000 0.00000 0.00015 0.00027 -11.04937 Y29 0.36926 -0.00001 0.00000 0.00046 0.00052 0.36979 Z29 1.08677 -0.00000 0.00000 0.00133 0.00089 1.08766 X30 -10.21976 -0.00000 0.00000 -0.00124 -0.00086 -10.22062 Y30 0.30321 -0.00000 0.00000 0.00138 0.00055 0.30376 Z30 -2.14310 0.00000 0.00000 0.00096 0.00060 -2.14250 X31 -7.73338 0.00000 0.00000 -0.00080 -0.00050 -7.73388 Y31 -1.53433 0.00000 0.00000 -0.00028 -0.00027 -1.53460 Z31 0.25628 -0.00000 0.00000 -0.00077 -0.00039 0.25589 X32 -11.80040 0.00000 0.00000 -0.00176 -0.00128 -11.80168 Y32 -3.21384 -0.00000 0.00000 0.00137 0.00085 -3.21299 Z32 -0.75472 0.00000 0.00000 0.00034 0.00089 -0.75383 X33 -11.83809 0.00000 0.00000 -0.00134 -0.00093 -11.83902 Y33 -4.31298 -0.00000 0.00000 0.00073 0.00072 -4.31226 Z33 0.98607 -0.00000 0.00000 -0.00005 0.00082 0.98689 X34 -13.73955 0.00000 0.00000 -0.00183 -0.00134 -13.74090 Y34 -2.73945 -0.00000 0.00000 0.00216 0.00138 -2.73807 Z34 -1.26264 0.00000 0.00000 0.00137 0.00163 -1.26102 X35 -11.00544 -0.00000 0.00000 -0.00278 -0.00211 -11.00755 Y35 -4.37965 0.00000 0.00000 0.00168 0.00077 -4.37889 Z35 -2.25446 0.00000 0.00000 -0.00044 0.00052 -2.25394 Item Value Threshold Converged? Maximum Force 0.000115 0.000015 NO RMS Force 0.000030 0.000010 NO Maximum Displacement 0.007352 0.000060 NO RMS Displacement 0.001833 0.000040 NO Predicted change in Energy= 2.696988D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018944 0.544664 1.525449 2 6 0 -0.586105 1.865667 0.859873 3 6 0 -0.031162 1.702845 -0.487935 4 6 0 -0.677497 0.746648 -1.399301 5 6 0 -1.076942 -0.578542 -0.729686 6 6 0 -1.824789 -0.365710 0.597412 7 1 0 -1.491600 2.472294 0.703190 8 1 0 0.086244 2.440146 1.494112 9 1 0 -0.124829 0.006301 1.839783 10 1 0 -1.586355 0.781451 2.423518 11 1 0 -0.071759 0.581686 -2.285390 12 1 0 -1.679414 -1.161592 -1.423645 13 1 0 -0.167228 -1.143243 -0.530998 14 1 0 -1.944577 -1.338541 1.071876 15 6 0 1.143178 2.420850 -0.868968 16 1 0 1.333010 2.456659 -1.936667 17 1 0 1.286271 3.367274 -0.362240 18 7 0 2.249748 0.248118 -0.851912 19 6 0 2.281996 1.418203 -0.209571 20 8 0 2.904974 1.844534 0.729233 21 16 0 3.274761 -0.913099 -0.445952 22 17 0 2.707111 -1.376792 1.552722 23 8 0 2.928647 -2.089000 -1.189564 24 8 0 4.650478 -0.513728 -0.362289 25 1 0 -1.589022 1.275970 -1.721541 26 6 0 -3.213104 0.173288 0.318047 27 8 0 -3.494368 1.349632 0.226763 28 6 0 -5.448431 -0.431458 -0.220523 29 1 0 -5.847077 0.195683 0.575567 30 1 0 -5.408520 0.160741 -1.133764 31 8 0 -4.092593 -0.812075 0.135412 32 6 0 -6.245180 -1.700243 -0.398908 33 1 0 -6.264940 -2.281949 0.522242 34 1 0 -7.271369 -1.448926 -0.667302 35 1 0 -5.824946 -2.317206 -1.192734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541230 0.000000 3 C 2.524046 1.466649 0.000000 4 C 2.951533 2.522781 1.470595 0.000000 5 C 2.520037 2.956649 2.521274 1.537553 0.000000 6 C 1.529517 2.565593 2.945165 2.557437 1.538103 7 H 2.148318 1.101120 2.035610 2.839206 3.395979 8 H 2.194373 1.088273 2.117996 3.438469 3.925653 9 H 1.089992 2.151800 2.881893 3.368267 2.801916 10 H 1.088371 2.149654 3.426974 3.929527 3.471567 11 H 3.926961 3.435962 2.118842 1.085948 2.185575 12 H 3.470546 3.946400 3.434718 2.155414 1.088347 13 H 2.793461 3.341185 2.849664 2.141498 1.089011 14 H 2.146855 3.486738 3.917167 3.472784 2.139162 15 C 3.732034 2.507496 1.428213 2.529636 3.734258 16 H 4.601484 3.442805 2.127916 2.693517 4.059201 17 H 4.104207 2.693357 2.126442 3.435049 4.614028 18 N 4.052670 3.686290 2.729700 3.019426 3.430040 19 C 3.830088 3.093532 2.347171 3.259608 3.942078 20 O 4.209602 3.493586 3.181583 4.309305 4.884198 21 S 4.944431 4.932850 4.215928 4.391352 4.373757 22 Cl 4.192401 4.673206 4.598542 4.967797 4.490618 23 O 5.467263 5.673894 4.861157 4.592294 4.305545 24 O 6.068451 5.880221 5.181384 5.572365 5.739557 25 H 3.376795 2.831481 2.032470 1.102225 2.164537 26 C 2.531813 3.171568 3.621313 3.115659 2.495231 27 O 2.909001 3.020781 3.553780 3.307936 3.236757 28 C 4.860205 5.485093 5.828684 5.053639 4.403498 29 H 4.933045 5.526980 6.101430 5.561315 5.005726 30 H 5.146571 5.489722 5.631266 4.774556 4.412753 31 O 3.635968 4.471086 4.817531 4.055595 3.145963 32 C 6.004690 6.806275 7.085404 6.163373 5.298898 33 H 6.042900 7.040304 7.467197 6.639597 5.602164 34 H 6.919204 7.616531 7.898508 6.988242 6.255589 35 H 6.219042 7.011069 7.086994 5.993840 5.077491 6 7 8 9 10 6 C 0.000000 7 H 2.859453 0.000000 8 H 3.511260 1.765270 0.000000 9 H 2.138164 3.039906 2.467314 0.000000 10 H 2.169676 2.414013 2.532321 1.754327 0.000000 11 H 3.504457 3.810769 4.214673 4.165446 4.950528 12 H 2.176978 4.214716 4.960178 3.798773 4.311002 13 H 2.150668 4.043426 4.123832 2.635119 3.800991 14 H 1.088974 3.855332 4.310567 2.389511 2.539611 15 C 4.327125 3.068612 2.588750 3.843854 4.580223 16 H 4.935486 3.866201 3.650334 4.731926 5.508196 17 H 4.953261 3.106878 2.397013 4.258667 4.764337 18 N 4.367972 4.622011 3.871636 3.597543 5.072334 19 C 4.549643 4.022968 2.961120 3.462099 4.722579 20 O 5.222376 4.441241 2.980777 3.713775 4.916582 21 S 5.233894 5.958155 5.017444 4.198463 5.893709 22 Cl 4.740572 5.759023 4.630486 3.164686 4.883661 23 O 5.362664 6.627708 5.982854 4.784449 6.455935 24 O 6.547673 6.912069 5.744896 5.284232 6.952431 25 H 2.851008 2.705551 3.808181 4.054498 4.174455 26 C 1.515249 2.897817 4.172226 3.446884 2.729319 27 O 2.422245 2.344875 3.951731 3.969908 2.964638 28 C 3.715390 4.994150 6.466738 5.725141 4.835053 29 H 4.061335 4.916242 6.409808 5.863296 4.681005 30 H 4.014629 4.905094 6.503372 6.064918 5.258183 31 O 2.357037 4.227839 5.466780 4.395199 3.749132 32 C 4.723716 6.420375 7.798286 6.736671 5.985779 33 H 4.836586 6.739462 7.973722 6.683784 5.906643 34 H 5.695445 7.117581 8.598317 7.712081 6.844497 35 H 4.797313 6.731400 8.049454 6.861938 6.375313 11 12 13 14 15 11 H 0.000000 12 H 2.523128 0.000000 13 H 2.462191 1.756093 0.000000 14 H 4.297203 2.515800 2.401316 0.000000 15 C 2.620085 4.594407 3.812367 5.237759 0.000000 16 H 2.368651 4.735993 4.145589 5.847859 1.085034 17 H 3.647226 5.516566 4.741930 5.885556 1.083037 18 N 2.748731 4.213369 2.807249 4.879633 2.438350 19 C 3.247915 4.880788 3.558514 5.206310 1.654392 20 O 4.420823 5.889676 4.466924 5.810982 2.447512 21 S 4.100867 5.055836 3.450722 5.452182 3.979674 22 Cl 5.127266 5.305344 3.557845 4.676631 4.767867 23 O 4.163633 4.706284 3.303424 5.424539 4.861011 24 O 5.215148 6.450871 4.861588 6.799404 4.601046 25 H 1.761262 2.457361 3.048194 3.842560 3.082620 26 C 4.100332 2.677237 3.425126 2.112591 5.043583 27 O 4.314499 3.510577 4.225930 3.215951 4.884155 28 C 5.847968 4.023193 5.337990 3.843187 7.211480 29 H 6.456653 4.817516 5.939520 4.222519 7.476745 30 H 5.475806 3.967219 5.434597 4.371681 6.935629 31 O 4.895913 2.894176 3.995281 2.401688 6.234892 32 C 6.846688 4.710250 6.104851 4.559520 8.473027 33 H 7.378258 5.105754 6.291904 4.456193 8.884368 34 H 7.653494 5.650184 7.112021 5.604609 9.263932 35 H 6.534266 4.309780 5.816001 4.598207 8.432601 16 17 18 19 20 16 H 0.000000 17 H 1.819403 0.000000 18 N 2.625787 3.301091 0.000000 19 C 2.227516 2.194005 1.335193 0.000000 20 O 3.154805 2.475935 2.340488 1.204663 0.000000 21 S 4.165081 4.720455 1.601212 2.544882 3.020321 22 Cl 5.362773 5.309617 2.937989 3.331425 3.330799 23 O 4.875165 5.757847 2.457038 3.698515 4.376646 24 O 4.723077 5.136153 2.565861 3.060291 3.130432 25 H 3.158889 3.806385 4.068033 4.158253 5.150297 26 C 5.564591 5.559561 5.587232 5.659004 6.355550 27 O 5.404583 5.222290 5.947415 5.793227 6.438089 28 C 7.567979 7.733476 7.753866 7.948639 8.709853 29 H 7.935804 7.862768 8.221863 8.257895 8.907341 30 H 7.166877 7.463064 7.663951 7.847254 8.684475 31 O 6.664481 6.829846 6.505699 6.762289 7.508405 32 C 8.779152 9.077655 8.727264 9.081481 9.877422 33 H 9.285983 9.471896 8.988295 9.342205 10.057735 34 H 9.534161 9.824563 9.672937 9.984825 10.786804 35 H 8.635946 9.141797 8.479254 8.980112 9.860301 21 22 23 24 25 21 S 0.000000 22 Cl 2.128834 0.000000 23 O 1.433700 2.841910 0.000000 24 O 1.434955 2.861612 2.475998 0.000000 25 H 5.484117 6.017866 5.658212 6.631889 0.000000 26 C 6.622410 6.243085 6.716543 7.922800 2.830807 27 O 7.168933 6.902891 7.421947 8.376014 2.726107 28 C 8.739386 8.399460 8.594296 10.100239 4.479218 29 H 9.245584 8.752237 9.238442 10.563214 4.957293 30 H 8.776422 8.685890 8.635555 10.111059 4.022161 31 O 7.390947 6.968763 7.258369 8.762306 3.751810 32 C 9.552543 9.168261 9.216040 10.960134 5.682166 33 H 9.685920 9.076283 9.353586 11.093032 6.289480 34 H 10.562053 10.222709 10.233415 11.962360 6.389487 35 H 9.237633 9.012098 8.756569 10.661927 5.579750 26 27 28 29 30 26 C 0.000000 27 O 1.212942 0.000000 28 C 2.377491 2.681549 0.000000 29 H 2.646627 2.643577 1.089029 0.000000 30 H 2.632065 2.632199 1.089174 1.765040 0.000000 31 O 1.333340 2.244815 1.452534 2.070634 2.070952 32 C 3.635606 4.154535 1.508790 2.168553 2.168703 33 H 3.922191 4.577308 2.154694 2.513187 3.072872 34 H 4.480179 4.785082 2.134937 2.505607 2.505757 35 H 3.912383 4.570806 2.154763 3.072782 2.513386 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651274 1.089628 0.000000 34 H 3.339842 1.090073 1.766873 0.000000 35 H 2.651497 1.089679 1.770869 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016358 0.528110 1.528156 2 6 0 -0.582490 1.854216 0.873486 3 6 0 -0.032327 1.702626 -0.477587 4 6 0 -0.683932 0.756505 -1.395690 5 6 0 -1.084404 -0.573905 -0.737130 6 6 0 -1.827416 -0.371655 0.594331 7 1 0 -1.487019 2.464438 0.725419 8 1 0 0.093305 2.421156 1.510839 9 1 0 -0.122531 -0.015291 1.834539 10 1 0 -1.580272 0.757879 2.430242 11 1 0 -0.081479 0.598354 -2.285253 12 1 0 -1.690538 -1.149027 -1.434509 13 1 0 -0.175418 -1.142604 -0.546683 14 1 0 -1.948015 -1.348572 1.060113 15 6 0 1.142502 2.421340 -0.855765 16 1 0 1.328949 2.466637 -1.923700 17 1 0 1.289531 3.362661 -0.340724 18 7 0 2.243862 0.245906 -0.862547 19 6 0 2.281029 1.409878 -0.209456 20 8 0 2.908084 1.825959 0.731230 21 16 0 3.267376 -0.921486 -0.470766 22 17 0 2.705106 -1.402413 1.525355 23 8 0 2.916003 -2.089582 -1.224150 24 8 0 4.644320 -0.526200 -0.387894 25 1 0 -1.595217 1.290981 -1.710007 26 6 0 -3.215323 0.173237 0.324539 27 8 0 -3.494036 1.351048 0.245124 28 6 0 -5.453846 -0.421125 -0.212316 29 1 0 -5.848384 0.199526 0.590875 30 1 0 -5.415471 0.179455 -1.120133 31 8 0 -4.097784 -0.808278 0.135623 32 6 0 -6.254239 -1.686286 -0.399890 33 1 0 -6.272412 -2.276496 0.515868 34 1 0 -7.280683 -1.430030 -0.662573 35 1 0 -5.838081 -2.296834 -1.200792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6407215 0.1526340 0.1406690 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9154839925 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8386338807 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84449. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000134 -0.000083 0.000040 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21163008. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 2625. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2625 1815. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 2625. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2650 2625. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171732 A.U. after 12 cycles NFock= 12 Conv=0.28D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25124313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84449. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003186 -0.000006115 -0.000001023 2 6 0.000002444 -0.000004985 -0.000000259 3 6 -0.000096233 0.000059145 0.000022208 4 6 -0.000005674 0.000003517 0.000001060 5 6 -0.000003118 -0.000000464 -0.000002575 6 6 -0.000000647 -0.000002715 0.000003697 7 1 0.000003299 -0.000004703 0.000003306 8 1 0.000000270 -0.000004313 -0.000000615 9 1 0.000001230 0.000001346 -0.000004210 10 1 0.000001400 -0.000004048 -0.000002065 11 1 -0.000002431 0.000002594 0.000003017 12 1 0.000000685 0.000005962 0.000002734 13 1 -0.000001255 0.000003792 -0.000002769 14 1 0.000000399 0.000003119 -0.000003588 15 6 -0.000018222 0.000027229 -0.000009768 16 1 -0.000002587 0.000003352 0.000005525 17 1 -0.000000380 -0.000001813 0.000002827 18 7 0.000097231 -0.000015072 0.000012697 19 6 0.000064458 -0.000008646 0.000074261 20 8 -0.000057015 -0.000046140 -0.000088221 21 16 0.000058356 -0.000041563 -0.000034203 22 17 0.000011132 0.000001119 -0.000038764 23 8 0.000031945 0.000086108 0.000049280 24 8 -0.000097947 -0.000036924 -0.000013556 25 1 0.000001698 -0.000002408 0.000002318 26 6 0.000001430 0.000001708 0.000003576 27 8 0.000001789 -0.000010563 0.000006252 28 6 -0.000000160 -0.000001562 0.000003139 29 1 0.000001244 -0.000005140 -0.000000603 30 1 -0.000000293 -0.000001524 0.000004292 31 8 0.000000740 0.000001228 -0.000000219 32 6 0.000000580 -0.000001901 0.000000272 33 1 0.000000716 -0.000000620 -0.000002575 34 1 0.000002831 -0.000001912 0.000002156 35 1 -0.000001098 0.000002913 0.000002396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097947 RMS 0.000027227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00021 0.00038 0.00077 Eigenvalues --- 0.00121 0.00148 0.00209 0.00298 0.00367 Eigenvalues --- 0.00431 0.00581 0.00678 0.00831 0.01012 Eigenvalues --- 0.01152 0.01246 0.01843 0.02235 0.02388 Eigenvalues --- 0.02656 0.02946 0.03154 0.03650 0.04242 Eigenvalues --- 0.04491 0.04762 0.04845 0.05069 0.05199 Eigenvalues --- 0.05255 0.05545 0.05700 0.05772 0.05927 Eigenvalues --- 0.06285 0.06445 0.06582 0.06843 0.07631 Eigenvalues --- 0.08212 0.08415 0.08983 0.09896 0.10757 Eigenvalues --- 0.11070 0.11275 0.11499 0.12226 0.12457 Eigenvalues --- 0.13280 0.13615 0.14562 0.14834 0.15543 Eigenvalues --- 0.16227 0.17089 0.17686 0.18623 0.19614 Eigenvalues --- 0.24282 0.25687 0.26728 0.27340 0.28959 Eigenvalues --- 0.29517 0.31185 0.35673 0.37595 0.40486 Eigenvalues --- 0.43510 0.44218 0.46920 0.52217 0.56855 Eigenvalues --- 0.60569 0.61341 0.63618 0.66913 0.68854 Eigenvalues --- 0.74565 0.74997 0.76223 0.77700 0.77965 Eigenvalues --- 0.81917 0.84165 0.85508 0.86720 0.88061 Eigenvalues --- 0.88515 0.90239 0.90638 0.95605 0.99133 Eigenvalues --- 1.07193 1.53131 1.55051 1.61700 Eigenvectors required to have negative eigenvalues: Z23 X23 Y22 X22 X20 1 0.26643 -0.26133 0.25380 0.24375 0.24055 Z22 Y10 Z24 Y9 Z20 1 0.22449 -0.22094 -0.21397 -0.20851 -0.20178 RFO step: Lambda0=1.416801899D-06 Lambda=-6.75086560D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.193 B after Tr= 0.000222 0.000393 0.000548 Rot= 1.000000 0.000147 0.000039 -0.000029 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92552 0.00000 0.00000 0.00062 0.00056 -1.92496 Y1 1.02927 -0.00001 0.00000 -0.00371 -0.00258 1.02669 Z1 2.88268 -0.00000 0.00000 -0.00122 -0.00112 2.88156 X2 -1.10758 0.00000 0.00000 0.00066 0.00055 -1.10703 Y2 3.52560 -0.00000 0.00000 -0.00276 -0.00195 3.52365 Z2 1.62492 -0.00000 0.00000 0.00071 0.00013 1.62506 X3 -0.05889 -0.00010 0.00000 0.00007 0.00018 -0.05870 Y3 3.21791 0.00006 0.00000 -0.00071 -0.00059 3.21732 Z3 -0.92206 0.00002 0.00000 0.00027 -0.00014 -0.92220 X4 -1.28028 -0.00001 0.00000 -0.00026 0.00009 -1.28019 Y4 1.41096 0.00000 0.00000 0.00076 0.00030 1.41126 Z4 -2.64430 0.00000 0.00000 -0.00096 -0.00093 -2.64522 X5 -2.03513 -0.00000 0.00000 -0.00078 -0.00039 -2.03551 Y5 -1.09329 -0.00000 0.00000 -0.00009 -0.00023 -1.09351 Z5 -1.37891 -0.00000 0.00000 -0.00301 -0.00230 -1.38121 X6 -3.44835 -0.00000 0.00000 -0.00011 0.00007 -3.44828 Y6 -0.69109 -0.00000 0.00000 -0.00194 -0.00141 -0.69250 Z6 1.12894 0.00000 0.00000 -0.00234 -0.00186 1.12709 X7 -2.81871 0.00000 0.00000 0.00070 0.00055 -2.81817 Y7 4.67196 -0.00000 0.00000 -0.00236 -0.00174 4.67022 Z7 1.32884 0.00000 0.00000 0.00194 0.00089 1.32973 X8 0.16298 0.00000 0.00000 0.00095 0.00068 0.16366 Y8 4.61121 -0.00000 0.00000 -0.00382 -0.00258 4.60862 Z8 2.82346 -0.00000 0.00000 0.00137 0.00057 2.82403 X9 -0.23589 0.00000 0.00000 0.00063 0.00058 -0.23531 Y9 0.01191 0.00000 0.00000 -0.00447 -0.00306 0.00885 Z9 3.47669 -0.00000 0.00000 -0.00254 -0.00201 3.47468 X10 -2.99778 0.00000 0.00000 0.00113 0.00090 -2.99687 Y10 1.47673 -0.00000 0.00000 -0.00501 -0.00344 1.47329 Z10 4.57979 -0.00000 0.00000 -0.00056 -0.00068 4.57911 X11 -0.13561 -0.00000 0.00000 -0.00045 0.00005 -0.13556 Y11 1.09923 0.00000 0.00000 0.00192 0.00103 1.10026 Z11 -4.31876 0.00000 0.00000 -0.00131 -0.00110 -4.31986 X12 -3.17363 0.00000 0.00000 -0.00142 -0.00086 -3.17449 Y12 -2.19509 0.00001 0.00000 0.00142 0.00084 -2.19425 Z12 -2.69030 0.00000 0.00000 -0.00374 -0.00280 -2.69310 X13 -0.31601 -0.00000 0.00000 -0.00099 -0.00056 -0.31658 Y13 -2.16042 0.00000 0.00000 -0.00091 -0.00083 -2.16125 Z13 -1.00344 -0.00000 0.00000 -0.00439 -0.00323 -1.00667 X14 -3.67472 0.00000 0.00000 -0.00027 -0.00006 -3.67478 Y14 -2.52948 0.00000 0.00000 -0.00264 -0.00186 -2.53134 Z14 2.02555 -0.00000 0.00000 -0.00383 -0.00282 2.02273 X15 2.16029 -0.00002 0.00000 -0.00016 -0.00008 2.16022 Y15 4.57474 0.00003 0.00000 0.00031 0.00034 4.57508 Z15 -1.64211 -0.00001 0.00000 0.00076 0.00013 -1.64198 X16 2.51902 -0.00000 0.00000 -0.00073 -0.00049 2.51854 Y16 4.64241 0.00000 0.00000 0.00163 0.00108 4.64350 Z16 -3.65977 0.00001 0.00000 0.00068 0.00005 -3.65972 X17 2.43070 -0.00000 0.00000 -0.00109 -0.00118 2.42952 Y17 6.36323 -0.00000 0.00000 0.00013 0.00046 6.36369 Z17 -0.68453 0.00000 0.00000 0.00138 0.00025 -0.68429 X18 4.25141 0.00010 0.00000 -0.00116 -0.00083 4.25057 Y18 0.46888 -0.00002 0.00000 -0.00010 0.00006 0.46893 Z18 -1.60988 0.00001 0.00000 0.00181 0.00255 -1.60733 X19 4.31235 0.00006 0.00000 0.00094 0.00104 4.31338 Y19 2.68001 -0.00001 0.00000 0.00133 0.00186 2.68187 Z19 -0.39603 0.00007 0.00000 -0.00063 -0.00053 -0.39656 X20 5.48960 -0.00006 0.00000 0.00378 0.00369 5.49330 Y20 3.48566 -0.00005 0.00000 0.00258 0.00369 3.48935 Z20 1.37805 -0.00009 0.00000 -0.00306 -0.00311 1.37494 X21 6.18840 0.00006 0.00000 -0.00080 -0.00041 6.18799 Y21 -1.72551 -0.00004 0.00000 0.00018 0.00068 -1.72483 Z21 -0.84273 -0.00003 0.00000 0.00164 0.00318 -0.83955 X22 5.11570 0.00001 0.00000 0.00467 0.00481 5.12051 Y22 -2.60176 0.00000 0.00000 0.00491 0.00647 -2.59529 Z22 2.93422 -0.00004 0.00000 0.00428 0.00599 2.94021 X23 5.53434 0.00003 0.00000 -0.00365 -0.00302 5.53132 Y23 -3.94764 0.00009 0.00000 -0.00129 -0.00124 -3.94887 Z23 -2.24795 0.00005 0.00000 0.00525 0.00740 -2.24055 X24 8.78813 -0.00010 0.00000 -0.00030 0.00004 8.78817 Y24 -0.97081 -0.00004 0.00000 -0.00055 0.00015 -0.97065 Z24 -0.68463 -0.00001 0.00000 -0.00319 -0.00166 -0.68629 X25 -3.00282 0.00000 0.00000 -0.00008 0.00026 -3.00255 Y25 2.41123 -0.00000 0.00000 0.00167 0.00093 2.41217 Z25 -3.25324 0.00000 0.00000 -0.00007 -0.00047 -3.25372 X26 -6.07189 0.00000 0.00000 -0.00001 0.00015 -6.07174 Y26 0.32747 0.00000 0.00000 -0.00095 -0.00073 0.32673 Z26 0.60102 0.00000 0.00000 -0.00089 -0.00091 0.60011 X27 -6.60340 0.00000 0.00000 0.00064 0.00068 -6.60272 Y27 2.55043 -0.00001 0.00000 -0.00072 -0.00058 2.54986 Z27 0.42852 0.00001 0.00000 0.00005 -0.00067 0.42784 X28 -10.29604 -0.00000 0.00000 -0.00083 -0.00052 -10.29657 Y28 -0.81534 -0.00000 0.00000 0.00076 0.00044 -0.81490 Z28 -0.41673 0.00000 0.00000 0.00056 0.00054 -0.41619 X29 -11.04937 0.00000 0.00000 0.00017 0.00029 -11.04909 Y29 0.36979 -0.00001 0.00000 0.00040 0.00047 0.37026 Z29 1.08766 -0.00000 0.00000 0.00135 0.00092 1.08858 X30 -10.22062 -0.00000 0.00000 -0.00121 -0.00084 -10.22146 Y30 0.30376 -0.00000 0.00000 0.00141 0.00059 0.30434 Z30 -2.14250 0.00000 0.00000 0.00097 0.00063 -2.14188 X31 -7.73388 0.00000 0.00000 -0.00076 -0.00047 -7.73435 Y31 -1.53460 0.00000 0.00000 -0.00029 -0.00027 -1.53487 Z31 0.25589 -0.00000 0.00000 -0.00079 -0.00040 0.25549 X32 -11.80168 0.00000 0.00000 -0.00170 -0.00123 -11.80291 Y32 -3.21299 -0.00000 0.00000 0.00135 0.00084 -3.21215 Z32 -0.75383 0.00000 0.00000 0.00026 0.00082 -0.75300 X33 -11.83902 0.00000 0.00000 -0.00128 -0.00089 -11.83991 Y33 -4.31226 -0.00000 0.00000 0.00067 0.00067 -4.31158 Z33 0.98689 -0.00000 0.00000 -0.00016 0.00072 0.98762 X34 -13.74090 0.00000 0.00000 -0.00177 -0.00130 -13.74219 Y34 -2.73807 -0.00000 0.00000 0.00214 0.00137 -2.73670 Z34 -1.26102 0.00000 0.00000 0.00129 0.00156 -1.25946 X35 -11.00755 -0.00000 0.00000 -0.00270 -0.00205 -11.00960 Y35 -4.37889 0.00000 0.00000 0.00171 0.00081 -4.37808 Z35 -2.25394 0.00000 0.00000 -0.00055 0.00042 -2.25352 Item Value Threshold Converged? Maximum Force 0.000098 0.000015 NO RMS Force 0.000027 0.000010 NO Maximum Displacement 0.007398 0.000060 NO RMS Displacement 0.001833 0.000040 NO Predicted change in Energy= 2.489175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018647 0.543300 1.524854 2 6 0 -0.585813 1.864635 0.859942 3 6 0 -0.031065 1.702533 -0.488009 4 6 0 -0.677449 0.746807 -1.399793 5 6 0 -1.077147 -0.578661 -0.730906 6 6 0 -1.824754 -0.366457 0.596430 7 1 0 -1.491310 2.471374 0.703661 8 1 0 0.086606 2.438779 1.494413 9 1 0 -0.124523 0.004681 1.838720 10 1 0 -1.585878 0.779629 2.423159 11 1 0 -0.071733 0.582233 -2.285971 12 1 0 -1.679868 -1.161148 -1.425125 13 1 0 -0.167525 -1.143684 -0.532707 14 1 0 -1.944607 -1.339526 1.070382 15 6 0 1.143138 2.421030 -0.868900 16 1 0 1.332753 2.457233 -1.936638 17 1 0 1.285648 3.367517 -0.362110 18 7 0 2.249306 0.248149 -0.850561 19 6 0 2.282545 1.419185 -0.209852 20 8 0 2.906927 1.846487 0.727588 21 16 0 3.274542 -0.912740 -0.444269 22 17 0 2.709657 -1.373369 1.555894 23 8 0 2.927047 -2.089654 -1.185649 24 8 0 4.650497 -0.513648 -0.363170 25 1 0 -1.588883 1.276463 -1.721792 26 6 0 -3.213026 0.172901 0.317563 27 8 0 -3.494007 1.349325 0.226406 28 6 0 -5.448708 -0.431226 -0.220238 29 1 0 -5.846926 0.195934 0.576052 30 1 0 -5.408963 0.161051 -1.133433 31 8 0 -4.092842 -0.812216 0.135201 32 6 0 -6.245832 -1.699796 -0.398472 33 1 0 -6.265409 -2.281592 0.522624 34 1 0 -7.272055 -1.448200 -0.666476 35 1 0 -5.826030 -2.316780 -1.192510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541226 0.000000 3 C 2.524036 1.466627 0.000000 4 C 2.951506 2.522764 1.470569 0.000000 5 C 2.520053 2.956671 2.521336 1.537542 0.000000 6 C 1.529521 2.565576 2.945174 2.557454 1.538105 7 H 2.148310 1.101128 2.035562 2.839193 3.395913 8 H 2.194391 1.088275 2.117995 3.438455 3.925724 9 H 1.089991 2.151795 2.881858 3.368151 2.801920 10 H 1.088373 2.149654 3.426966 3.929540 3.471583 11 H 3.926901 3.435929 2.118819 1.085951 2.185580 12 H 3.470552 3.946372 3.434735 2.155407 1.088350 13 H 2.793542 3.341320 2.849837 2.141452 1.089011 14 H 2.146853 3.486725 3.917187 3.472786 2.139168 15 C 3.732190 2.507537 1.428309 2.529705 3.734549 16 H 4.601538 3.442808 2.127932 2.693449 4.059318 17 H 4.104462 2.693405 2.126442 3.434917 4.614232 18 N 4.050831 3.684664 2.728877 3.019307 3.429756 19 C 3.830698 3.093600 2.347434 3.260309 3.943401 20 O 4.212370 3.495294 3.182797 4.310777 4.886859 21 S 4.942568 4.931239 4.215282 4.391510 4.373896 22 Cl 4.192236 4.672166 4.598942 4.970284 4.494541 23 O 5.463312 5.671069 4.859816 4.591706 4.303888 24 O 6.068029 5.879726 5.181126 5.572283 5.739805 25 H 3.376893 2.831510 2.032377 1.102239 2.164536 26 C 2.531807 3.171497 3.621271 3.115739 2.495218 27 O 2.909132 3.020680 3.553465 3.307650 3.236479 28 C 4.860091 5.485027 5.828850 5.054110 4.403757 29 H 4.932866 5.526705 6.101337 5.561557 5.005889 30 H 5.146598 5.489856 5.631565 4.775069 4.412917 31 O 3.635826 4.471022 4.817716 4.056066 3.146285 32 C 6.004509 6.806218 7.085704 6.164041 5.299318 33 H 6.042597 7.040085 7.467374 6.640195 5.602622 34 H 6.919039 7.616473 7.898792 6.988894 6.255968 35 H 6.218927 7.011182 7.087512 5.994700 5.077995 6 7 8 9 10 6 C 0.000000 7 H 2.859364 0.000000 8 H 3.511270 1.765268 0.000000 9 H 2.138180 3.039908 2.467378 0.000000 10 H 2.169681 2.414046 2.532301 1.754329 0.000000 11 H 3.504473 3.810768 4.214634 4.165265 4.950506 12 H 2.176973 4.214558 4.960202 3.798808 4.311003 13 H 2.150683 4.043471 4.124056 2.635196 3.801053 14 H 1.088972 3.855245 4.310594 2.389549 2.539589 15 C 4.327315 3.068518 2.588788 3.844075 4.580325 16 H 4.935535 3.866098 3.650388 4.732018 5.508229 17 H 4.953378 3.106516 2.397276 4.259214 4.764509 18 N 4.366863 4.620665 3.869759 3.595355 5.070341 19 C 4.550660 4.022883 2.960783 3.462866 4.722973 20 O 5.225239 4.442471 2.982120 3.717062 4.919191 21 S 5.233001 5.956788 5.015387 4.196111 5.891515 22 Cl 4.742924 5.758166 4.627813 3.164110 4.882538 23 O 5.359554 6.625281 5.979761 4.779658 6.451572 24 O 6.547623 6.911605 5.744262 5.283730 6.951875 25 H 2.851135 2.705579 3.808178 4.054507 4.174623 26 C 1.515247 2.897647 4.172140 3.446892 2.729334 27 O 2.422237 2.344688 3.951651 3.970019 2.965002 28 C 3.715399 4.993964 6.466580 5.725057 4.834788 29 H 4.061350 4.915821 6.409411 5.863174 4.680709 30 H 4.014629 4.905151 6.503453 6.064936 5.258133 31 O 2.357045 4.227656 5.466646 4.395095 3.748813 32 C 4.723723 6.420190 7.798115 6.736520 5.985343 33 H 4.836590 6.739100 7.973354 6.683534 5.906024 34 H 5.695453 7.117397 8.598136 7.711944 6.844098 35 H 4.797320 6.731395 8.049482 6.861831 6.374928 11 12 13 14 15 11 H 0.000000 12 H 2.523198 0.000000 13 H 2.462093 1.756103 0.000000 14 H 4.297200 2.515843 2.401306 0.000000 15 C 2.620149 4.594643 3.812879 5.238012 0.000000 16 H 2.368594 4.736054 4.145896 5.847960 1.085048 17 H 3.647127 5.516620 4.742547 5.885817 1.083043 18 N 2.749407 4.213627 2.807010 4.878488 2.438310 19 C 3.248597 4.882184 3.560249 5.207523 1.654172 20 O 4.421798 5.892261 4.470092 5.814256 2.447413 21 S 4.101752 5.056676 3.450939 5.451223 3.979601 22 Cl 5.130345 5.310316 3.562750 4.679642 4.767712 23 O 4.164418 4.705650 3.301146 5.420829 4.860961 24 O 5.215130 6.451397 4.861998 6.799452 4.601051 25 H 1.761248 2.457282 3.048162 3.842678 3.082433 26 C 4.100447 2.677166 3.425118 2.112595 5.043604 27 O 4.314212 3.510147 4.225735 3.216031 4.883786 28 C 5.848608 4.023518 5.338177 3.843102 7.211696 29 H 6.457031 4.817753 5.939656 4.222569 7.476626 30 H 5.476473 3.967296 5.434692 4.371532 6.935957 31 O 4.896517 2.894618 3.995509 2.401569 6.235189 32 C 6.847613 4.710858 6.105170 4.559371 8.473452 33 H 7.379114 5.106496 6.292277 4.456103 8.884681 34 H 7.654414 5.650708 7.112311 5.604479 9.264307 35 H 6.535432 4.310482 5.816372 4.597951 8.433319 16 17 18 19 20 16 H 0.000000 17 H 1.819334 0.000000 18 N 2.626725 3.301163 0.000000 19 C 2.227429 2.193851 1.335267 0.000000 20 O 3.154226 2.475787 2.340449 1.204672 0.000000 21 S 4.165865 4.720493 1.601201 2.544973 3.020219 22 Cl 5.363502 5.308723 2.938072 3.331462 3.330537 23 O 4.876468 5.757875 2.457019 3.698583 4.376539 24 O 4.723279 5.136697 2.565853 3.060482 3.130500 25 H 3.158533 3.805808 4.067944 4.158640 5.151378 26 C 5.564504 5.559280 5.586345 5.659743 6.357896 27 O 5.404057 5.221547 5.946268 5.793423 6.439745 28 C 7.568186 7.733184 7.753599 7.949616 8.712233 29 H 7.935670 7.862105 8.221127 8.258467 8.909390 30 H 7.167169 7.462853 7.663986 7.848260 8.686663 31 O 6.664750 6.829762 6.505302 6.763414 7.511085 32 C 8.779624 9.077565 8.727328 9.082777 9.880139 33 H 9.286360 9.471729 8.988081 9.343435 10.060556 34 H 9.534591 9.824360 9.673046 9.986029 10.789349 35 H 8.636729 9.142033 8.479791 8.981761 9.863271 21 22 23 24 25 21 S 0.000000 22 Cl 2.128832 0.000000 23 O 1.433710 2.841898 0.000000 24 O 1.434958 2.861605 2.475994 0.000000 25 H 5.484303 6.020156 5.657898 6.631758 0.000000 26 C 6.621748 6.245206 6.714112 7.922736 2.831018 27 O 7.167985 6.904061 7.419597 8.375633 2.725855 28 C 8.739402 8.402453 8.592769 10.100553 4.479857 29 H 9.245074 8.754309 9.236347 10.563216 4.957677 30 H 8.776744 8.689011 8.634666 10.111442 4.022850 31 O 7.390822 6.971891 7.256400 8.762619 3.752441 32 C 9.552962 9.172072 9.214844 10.960757 5.682999 33 H 9.686036 9.079886 9.351806 11.093568 6.290235 34 H 10.562519 10.226393 10.232433 11.962969 6.390299 35 H 9.238593 9.016746 8.756026 10.662866 5.580766 26 27 28 29 30 26 C 0.000000 27 O 1.212945 0.000000 28 C 2.377493 2.681550 0.000000 29 H 2.646654 2.643632 1.089029 0.000000 30 H 2.632046 2.632150 1.089173 1.765040 0.000000 31 O 1.333337 2.244812 1.452537 2.070634 2.070955 32 C 3.635604 4.154534 1.508789 2.168551 2.168703 33 H 3.922196 4.577333 2.154692 2.513189 3.072871 34 H 4.480180 4.785084 2.134937 2.505602 2.505764 35 H 3.912368 4.570775 2.154762 3.072780 2.513381 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651265 1.089628 0.000000 34 H 3.339843 1.090073 1.766873 0.000000 35 H 2.651503 1.089679 1.770869 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015801 0.525321 1.527803 2 6 0 -0.581858 1.852215 0.874793 3 6 0 -0.032280 1.702373 -0.476690 4 6 0 -0.684362 0.757617 -1.395820 5 6 0 -1.085165 -0.573537 -0.738994 6 6 0 -1.827542 -0.372887 0.593066 7 1 0 -1.486311 2.462840 0.727882 8 1 0 0.094286 2.418157 1.512666 9 1 0 -0.121988 -0.018757 1.833022 10 1 0 -1.579249 0.753982 2.430463 11 1 0 -0.082199 0.600485 -2.285763 12 1 0 -1.691845 -1.147393 -1.436944 13 1 0 -0.176331 -1.142883 -0.549759 14 1 0 -1.948269 -1.350404 1.057550 15 6 0 1.142448 2.421670 -0.854435 16 1 0 1.328400 2.468218 -1.922417 17 1 0 1.289212 3.362595 -0.338583 18 7 0 2.242995 0.245872 -0.862048 19 6 0 2.281545 1.410256 -0.209621 20 8 0 2.910336 1.826413 0.729885 21 16 0 3.266617 -0.921718 -0.471184 22 17 0 2.707570 -1.401164 1.526196 23 8 0 2.913443 -2.090149 -1.223222 24 8 0 4.643887 -0.527016 -0.390919 25 1 0 -1.595536 1.292860 -1.709201 26 6 0 -3.215373 0.172847 0.324603 27 8 0 -3.493599 1.350856 0.246375 28 6 0 -5.454504 -0.420028 -0.211369 29 1 0 -5.848278 0.200042 0.592645 30 1 0 -5.416423 0.181381 -1.118647 31 8 0 -4.098396 -0.808098 0.135381 32 6 0 -6.255561 -1.684667 -0.399630 33 1 0 -6.273417 -2.275728 0.515584 34 1 0 -7.282059 -1.427721 -0.661430 35 1 0 -5.840168 -2.294640 -1.201365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6408579 0.1526045 0.1406552 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.8840156350 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8071682884 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84448. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000130 -0.000084 0.000041 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21163008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2651 1834. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1953 1435. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171742 A.U. after 12 cycles NFock= 12 Conv=0.29D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25102834D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84448. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003345 -0.000006096 -0.000000868 2 6 0.000002406 -0.000004923 -0.000000121 3 6 -0.000079423 0.000047849 0.000019587 4 6 -0.000005270 0.000003195 0.000001653 5 6 -0.000002846 -0.000000311 -0.000002376 6 6 -0.000000410 -0.000002941 0.000002939 7 1 0.000003213 -0.000004542 0.000003072 8 1 0.000000195 -0.000004237 -0.000000786 9 1 0.000000996 0.000001570 -0.000004480 10 1 0.000001510 -0.000004057 -0.000002376 11 1 -0.000002417 0.000002607 0.000003168 12 1 0.000000995 0.000006089 0.000003120 13 1 -0.000000918 0.000003955 -0.000002232 14 1 0.000000290 0.000003410 -0.000003526 15 6 -0.000012638 0.000022400 -0.000006379 16 1 -0.000002560 0.000003178 0.000005533 17 1 -0.000000480 -0.000002042 0.000002663 18 7 0.000079811 -0.000003949 0.000016449 19 6 0.000059033 -0.000003828 0.000070755 20 8 -0.000056847 -0.000046345 -0.000088244 21 16 0.000057975 -0.000041809 -0.000035312 22 17 0.000010875 0.000001103 -0.000039817 23 8 0.000032292 0.000087137 0.000049836 24 8 -0.000098435 -0.000037124 -0.000013483 25 1 0.000001852 -0.000002678 0.000002320 26 6 0.000001116 0.000001256 0.000003447 27 8 0.000001743 -0.000009992 0.000006518 28 6 0.000000064 -0.000001550 0.000003455 29 1 0.000001289 -0.000005015 -0.000000616 30 1 -0.000000239 -0.000001387 0.000003975 31 8 0.000000449 0.000000899 -0.000000163 32 6 0.000000510 -0.000002002 0.000000119 33 1 0.000000655 -0.000000767 -0.000002328 34 1 0.000002994 -0.000001868 0.000002126 35 1 -0.000001125 0.000002815 0.000002371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098435 RMS 0.000025663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00021 0.00038 0.00077 Eigenvalues --- 0.00121 0.00148 0.00209 0.00298 0.00367 Eigenvalues --- 0.00431 0.00581 0.00678 0.00831 0.01012 Eigenvalues --- 0.01152 0.01246 0.01843 0.02235 0.02388 Eigenvalues --- 0.02656 0.02946 0.03154 0.03650 0.04242 Eigenvalues --- 0.04491 0.04762 0.04845 0.05069 0.05199 Eigenvalues --- 0.05255 0.05545 0.05701 0.05772 0.05927 Eigenvalues --- 0.06285 0.06445 0.06582 0.06843 0.07631 Eigenvalues --- 0.08212 0.08415 0.08983 0.09896 0.10757 Eigenvalues --- 0.11070 0.11275 0.11499 0.12226 0.12457 Eigenvalues --- 0.13280 0.13615 0.14562 0.14834 0.15543 Eigenvalues --- 0.16227 0.17089 0.17686 0.18623 0.19614 Eigenvalues --- 0.24282 0.25687 0.26728 0.27340 0.28959 Eigenvalues --- 0.29517 0.31185 0.35673 0.37595 0.40486 Eigenvalues --- 0.43509 0.44218 0.46920 0.52217 0.56856 Eigenvalues --- 0.60569 0.61341 0.63618 0.66913 0.68854 Eigenvalues --- 0.74565 0.74997 0.76223 0.77700 0.77966 Eigenvalues --- 0.81917 0.84165 0.85508 0.86720 0.88061 Eigenvalues --- 0.88515 0.90239 0.90638 0.95605 0.99133 Eigenvalues --- 1.07192 1.53131 1.55050 1.61700 Eigenvectors required to have negative eigenvalues: Z23 X23 Y22 X22 X20 1 0.26640 -0.26132 0.25379 0.24376 0.24055 Z22 Y10 Z24 Y9 Z20 1 0.22446 -0.22096 -0.21398 -0.20851 -0.20177 RFO step: Lambda0=9.798172589D-07 Lambda=-4.58262256D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.232 B after Tr= 0.000207 0.000390 0.000553 Rot= 1.000000 0.000148 0.000039 -0.000028 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92496 0.00000 0.00000 0.00068 0.00060 -1.92436 Y1 1.02669 -0.00001 0.00000 -0.00370 -0.00256 1.02413 Z1 2.88156 -0.00000 0.00000 -0.00121 -0.00111 2.88045 X2 -1.10703 0.00000 0.00000 0.00069 0.00057 -1.10645 Y2 3.52365 -0.00000 0.00000 -0.00275 -0.00193 3.52171 Z2 1.62506 -0.00000 0.00000 0.00071 0.00013 1.62519 X3 -0.05870 -0.00008 0.00000 0.00008 0.00018 -0.05852 Y3 3.21732 0.00005 0.00000 -0.00069 -0.00058 3.21674 Z3 -0.92220 0.00002 0.00000 0.00026 -0.00015 -0.92235 X4 -1.28019 -0.00001 0.00000 -0.00027 0.00007 -1.28012 Y4 1.41126 0.00000 0.00000 0.00077 0.00031 1.41157 Z4 -2.64522 0.00000 0.00000 -0.00095 -0.00092 -2.64614 X5 -2.03551 -0.00000 0.00000 -0.00076 -0.00039 -2.03590 Y5 -1.09351 -0.00000 0.00000 -0.00008 -0.00022 -1.09373 Z5 -1.38121 -0.00000 0.00000 -0.00300 -0.00228 -1.38349 X6 -3.44828 -0.00000 0.00000 -0.00006 0.00009 -3.44819 Y6 -0.69250 -0.00000 0.00000 -0.00193 -0.00140 -0.69390 Z6 1.12709 0.00000 0.00000 -0.00231 -0.00182 1.12527 X7 -2.81817 0.00000 0.00000 0.00072 0.00056 -2.81761 Y7 4.67022 -0.00000 0.00000 -0.00236 -0.00173 4.66849 Z7 1.32973 0.00000 0.00000 0.00196 0.00090 1.33063 X8 0.16366 0.00000 0.00000 0.00099 0.00071 0.16438 Y8 4.60862 -0.00000 0.00000 -0.00380 -0.00256 4.60607 Z8 2.82403 -0.00000 0.00000 0.00135 0.00055 2.82458 X9 -0.23531 0.00000 0.00000 0.00070 0.00063 -0.23468 Y9 0.00885 0.00000 0.00000 -0.00444 -0.00304 0.00581 Z9 3.47468 -0.00000 0.00000 -0.00254 -0.00201 3.47267 X10 -2.99687 0.00000 0.00000 0.00120 0.00096 -2.99591 Y10 1.47329 -0.00000 0.00000 -0.00500 -0.00342 1.46986 Z10 4.57911 -0.00000 0.00000 -0.00053 -0.00065 4.57845 X11 -0.13556 -0.00000 0.00000 -0.00048 0.00001 -0.13555 Y11 1.10026 0.00000 0.00000 0.00194 0.00104 1.10130 Z11 -4.31986 0.00000 0.00000 -0.00132 -0.00110 -4.32096 X12 -3.17449 0.00000 0.00000 -0.00141 -0.00087 -3.17536 Y12 -2.19425 0.00001 0.00000 0.00143 0.00084 -2.19341 Z12 -2.69310 0.00000 0.00000 -0.00371 -0.00276 -2.69585 X13 -0.31658 -0.00000 0.00000 -0.00096 -0.00055 -0.31713 Y13 -2.16125 0.00000 0.00000 -0.00089 -0.00082 -2.16207 Z13 -1.00667 -0.00000 0.00000 -0.00439 -0.00322 -1.00989 X14 -3.67478 0.00000 0.00000 -0.00021 -0.00002 -3.67479 Y14 -2.53134 0.00000 0.00000 -0.00263 -0.00185 -2.53318 Z14 2.02273 -0.00000 0.00000 -0.00380 -0.00278 2.01995 X15 2.16022 -0.00001 0.00000 -0.00016 -0.00008 2.16013 Y15 4.57508 0.00002 0.00000 0.00033 0.00035 4.57544 Z15 -1.64198 -0.00001 0.00000 0.00074 0.00010 -1.64188 X16 2.51854 -0.00000 0.00000 -0.00074 -0.00051 2.51803 Y16 4.64350 0.00000 0.00000 0.00165 0.00109 4.64459 Z16 -3.65972 0.00001 0.00000 0.00065 0.00002 -3.65969 X17 2.42952 -0.00000 0.00000 -0.00109 -0.00118 2.42834 Y17 6.36369 -0.00000 0.00000 0.00015 0.00047 6.36416 Z17 -0.68429 0.00000 0.00000 0.00136 0.00021 -0.68408 X18 4.25057 0.00008 0.00000 -0.00121 -0.00091 4.24967 Y18 0.46893 -0.00000 0.00000 -0.00010 0.00005 0.46899 Z18 -1.60733 0.00002 0.00000 0.00181 0.00256 -1.60477 X19 4.31338 0.00006 0.00000 0.00094 0.00102 4.31441 Y19 2.68187 -0.00000 0.00000 0.00136 0.00187 2.68374 Z19 -0.39656 0.00007 0.00000 -0.00067 -0.00057 -0.39713 X20 5.49330 -0.00006 0.00000 0.00383 0.00373 5.49703 Y20 3.48935 -0.00005 0.00000 0.00261 0.00372 3.49307 Z20 1.37494 -0.00009 0.00000 -0.00314 -0.00319 1.37175 X21 6.18799 0.00006 0.00000 -0.00090 -0.00053 6.18746 Y21 -1.72483 -0.00004 0.00000 0.00015 0.00064 -1.72419 Z21 -0.83955 -0.00004 0.00000 0.00165 0.00320 -0.83635 X22 5.12051 0.00001 0.00000 0.00457 0.00469 5.12520 Y22 -2.59529 0.00000 0.00000 0.00495 0.00650 -2.58879 Z22 2.94021 -0.00004 0.00000 0.00429 0.00602 2.94623 X23 5.53132 0.00003 0.00000 -0.00380 -0.00320 5.52812 Y23 -3.94887 0.00009 0.00000 -0.00131 -0.00127 -3.95015 Z23 -2.24055 0.00005 0.00000 0.00529 0.00745 -2.23310 X24 8.78817 -0.00010 0.00000 -0.00038 -0.00007 8.78810 Y24 -0.97065 -0.00004 0.00000 -0.00063 0.00004 -0.97061 Z24 -0.68629 -0.00001 0.00000 -0.00320 -0.00167 -0.68796 X25 -3.00255 0.00000 0.00000 -0.00009 0.00023 -3.00232 Y25 2.41217 -0.00000 0.00000 0.00167 0.00093 2.41309 Z25 -3.25372 0.00000 0.00000 -0.00005 -0.00045 -3.25417 X26 -6.07174 0.00000 0.00000 0.00002 0.00016 -6.07158 Y26 0.32673 0.00000 0.00000 -0.00095 -0.00073 0.32601 Z26 0.60011 0.00000 0.00000 -0.00083 -0.00085 0.59926 X27 -6.60272 0.00000 0.00000 0.00064 0.00067 -6.60204 Y27 2.54986 -0.00001 0.00000 -0.00072 -0.00057 2.54928 Z27 0.42784 0.00001 0.00000 0.00019 -0.00053 0.42732 X28 -10.29657 0.00000 0.00000 -0.00077 -0.00049 -10.29705 Y28 -0.81490 -0.00000 0.00000 0.00074 0.00043 -0.81447 Z28 -0.41619 0.00000 0.00000 0.00055 0.00054 -0.41565 X29 -11.04909 0.00000 0.00000 0.00020 0.00031 -11.04878 Y29 0.37026 -0.00001 0.00000 0.00032 0.00041 0.37068 Z29 1.08858 -0.00000 0.00000 0.00137 0.00094 1.08952 X30 -10.22146 -0.00000 0.00000 -0.00116 -0.00080 -10.22226 Y30 0.30434 -0.00000 0.00000 0.00144 0.00062 0.30496 Z30 -2.14188 0.00000 0.00000 0.00100 0.00065 -2.14123 X31 -7.73435 0.00000 0.00000 -0.00070 -0.00043 -7.73478 Y31 -1.53487 0.00000 0.00000 -0.00030 -0.00027 -1.53514 Z31 0.25549 -0.00000 0.00000 -0.00081 -0.00041 0.25508 X32 -11.80291 0.00000 0.00000 -0.00161 -0.00117 -11.80408 Y32 -3.21215 -0.00000 0.00000 0.00132 0.00083 -3.21132 Z32 -0.75300 0.00000 0.00000 0.00017 0.00075 -0.75225 X33 -11.83991 0.00000 0.00000 -0.00119 -0.00082 -11.84072 Y33 -4.31158 -0.00000 0.00000 0.00059 0.00061 -4.31098 Z33 0.98762 -0.00000 0.00000 -0.00028 0.00062 0.98824 X34 -13.74219 0.00000 0.00000 -0.00169 -0.00123 -13.74343 Y34 -2.73670 -0.00000 0.00000 0.00210 0.00135 -2.73536 Z34 -1.25946 0.00000 0.00000 0.00121 0.00149 -1.25796 X35 -11.00960 -0.00000 0.00000 -0.00260 -0.00197 -11.01157 Y35 -4.37808 0.00000 0.00000 0.00173 0.00084 -4.37724 Z35 -2.25352 0.00000 0.00000 -0.00066 0.00032 -2.25320 Item Value Threshold Converged? Maximum Force 0.000098 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.007453 0.000060 NO RMS Displacement 0.001833 0.000040 NO Predicted change in Energy= 2.272621D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018329 0.541945 1.524267 2 6 0 -0.585509 1.863611 0.860012 3 6 0 -0.030969 1.702227 -0.488088 4 6 0 -0.677412 0.746969 -1.400280 5 6 0 -1.077352 -0.578777 -0.732112 6 6 0 -1.824705 -0.367196 0.595468 7 1 0 -1.491014 2.470457 0.704139 8 1 0 0.086984 2.437425 1.494705 9 1 0 -0.124190 0.003075 1.837656 10 1 0 -1.585370 0.777819 2.422814 11 1 0 -0.071728 0.582782 -2.286555 12 1 0 -1.680329 -1.160702 -1.426584 13 1 0 -0.167818 -1.144117 -0.534411 14 1 0 -1.944617 -1.340503 1.068911 15 6 0 1.143094 2.421217 -0.868846 16 1 0 1.332483 2.457812 -1.936625 17 1 0 1.285022 3.367768 -0.361998 18 7 0 2.248827 0.248178 -0.849206 19 6 0 2.283087 1.420176 -0.210154 20 8 0 2.908901 1.848453 0.725900 21 16 0 3.274262 -0.912402 -0.442576 22 17 0 2.712139 -1.369926 1.559079 23 8 0 2.925354 -2.090327 -1.181705 24 8 0 4.650462 -0.513625 -0.364052 25 1 0 -1.588759 1.276954 -1.722031 26 6 0 -3.212939 0.172516 0.317113 27 8 0 -3.493651 1.349021 0.226126 28 6 0 -5.448966 -0.431000 -0.219953 29 1 0 -5.846764 0.196153 0.576551 30 1 0 -5.409388 0.161380 -1.133088 31 8 0 -4.093069 -0.812359 0.134982 32 6 0 -6.246451 -1.699359 -0.398074 33 1 0 -6.265841 -2.281271 0.522952 34 1 0 -7.272708 -1.447488 -0.665686 35 1 0 -5.827071 -2.316337 -1.192340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541223 0.000000 3 C 2.524025 1.466606 0.000000 4 C 2.951479 2.522747 1.470544 0.000000 5 C 2.520069 2.956692 2.521397 1.537531 0.000000 6 C 1.529526 2.565559 2.945181 2.557470 1.538107 7 H 2.148302 1.101135 2.035513 2.839179 3.395845 8 H 2.194410 1.088276 2.117994 3.438441 3.925795 9 H 1.089990 2.151789 2.881821 3.368035 2.801924 10 H 1.088374 2.149655 3.426958 3.929552 3.471598 11 H 3.926841 3.435895 2.118797 1.085953 2.185586 12 H 3.470558 3.946343 3.434753 2.155399 1.088352 13 H 2.793623 3.341453 2.850008 2.141406 1.089012 14 H 2.146852 3.486712 3.917206 3.472788 2.139174 15 C 3.732345 2.507577 1.428408 2.529777 3.734841 16 H 4.601591 3.442811 2.127950 2.693386 4.059437 17 H 4.104716 2.693452 2.126442 3.434787 4.614435 18 N 4.048948 3.683002 2.728027 3.019163 3.429435 19 C 3.831299 3.093660 2.347691 3.261006 3.944718 20 O 4.215150 3.497016 3.184020 4.312256 4.889525 21 S 4.940641 4.929586 4.214606 4.391632 4.373977 22 Cl 4.192000 4.671075 4.599311 4.972736 4.498413 23 O 5.459284 5.668192 4.858438 4.591073 4.302159 24 O 6.067550 5.879199 5.180847 5.572173 5.739997 25 H 3.376992 2.831540 2.032285 1.102253 2.164536 26 C 2.531800 3.171424 3.621229 3.115820 2.495205 27 O 2.909255 3.020580 3.553171 3.307395 3.236222 28 C 4.859987 5.484959 5.829001 5.054553 4.403994 29 H 4.932700 5.526443 6.101245 5.561785 5.006038 30 H 5.146627 5.489977 5.631841 4.775553 4.413067 31 O 3.635695 4.470957 4.817885 4.056506 3.146580 32 C 6.004340 6.806159 7.085979 6.164668 5.299705 33 H 6.042314 7.039874 7.467535 6.640752 5.603043 34 H 6.918887 7.616414 7.899052 6.989506 6.256318 35 H 6.218821 7.011282 7.087991 5.995504 5.078460 6 7 8 9 10 6 C 0.000000 7 H 2.859272 0.000000 8 H 3.511280 1.765266 0.000000 9 H 2.138196 3.039909 2.467442 0.000000 10 H 2.169686 2.414078 2.532281 1.754333 0.000000 11 H 3.504488 3.810766 4.214596 4.165084 4.950485 12 H 2.176968 4.214397 4.960227 3.798843 4.311003 13 H 2.150698 4.043513 4.124279 2.635271 3.801114 14 H 1.088969 3.855157 4.310621 2.389587 2.539567 15 C 4.327505 3.068425 2.588823 3.844291 4.580426 16 H 4.935585 3.865997 3.650440 4.732106 5.508262 17 H 4.953493 3.106153 2.397536 4.259755 4.764678 18 N 4.365710 4.619287 3.867852 3.593120 5.068303 19 C 4.551667 4.022792 2.960440 3.463623 4.723356 20 O 5.228110 4.443717 2.983482 3.720358 4.921813 21 S 5.232040 5.955380 5.013296 4.193689 5.889255 22 Cl 4.745205 5.757254 4.625096 3.163464 4.881335 23 O 5.356359 6.622799 5.976626 4.774787 6.447127 24 O 6.547511 6.911115 5.743605 5.283162 6.951262 25 H 2.851263 2.705606 3.808175 4.054516 4.174792 26 C 1.515245 2.897473 4.172054 3.446902 2.729350 27 O 2.422230 2.344498 3.951565 3.970122 2.965342 28 C 3.715408 4.993775 6.466426 5.724982 4.834547 29 H 4.061365 4.915415 6.409031 5.863064 4.680439 30 H 4.014630 4.905191 6.503521 6.064957 5.258094 31 O 2.357052 4.227471 5.466515 4.395001 3.748519 32 C 4.723730 6.420002 7.797948 6.736383 5.984939 33 H 4.836593 6.738748 7.973003 6.683304 5.905448 34 H 5.695461 7.117212 8.597960 7.711820 6.843730 35 H 4.797326 6.731376 8.049504 6.861734 6.374572 11 12 13 14 15 11 H 0.000000 12 H 2.523268 0.000000 13 H 2.461995 1.756115 0.000000 14 H 4.297196 2.515884 2.401297 0.000000 15 C 2.620217 4.594882 3.813390 5.238264 0.000000 16 H 2.368544 4.736119 4.146203 5.848063 1.085062 17 H 3.647031 5.516674 4.743161 5.886076 1.083050 18 N 2.750074 4.213855 2.806733 4.877300 2.438263 19 C 3.249281 4.883575 3.561976 5.208728 1.653948 20 O 4.422777 5.894848 4.473260 5.817537 2.447315 21 S 4.102619 5.057460 3.451092 5.450190 3.979522 22 Cl 5.133409 5.315236 3.567610 4.682576 4.767546 23 O 4.165178 4.704943 3.298790 5.417022 4.860901 24 O 5.215094 6.451868 4.862341 6.799425 4.601059 25 H 1.761234 2.457203 3.048131 3.842796 3.082253 26 C 4.100562 2.677096 3.425110 2.112598 5.043628 27 O 4.313959 3.509743 4.225556 3.216106 4.883439 28 C 5.849212 4.023810 5.338347 3.843023 7.211898 29 H 6.457391 4.817965 5.939780 4.222616 7.476510 30 H 5.477105 3.967357 5.434777 4.371395 6.936261 31 O 4.897084 2.895020 3.995716 2.401459 6.235470 32 C 6.848483 4.711416 6.105461 4.559232 8.473851 33 H 7.379916 5.107179 6.292616 4.456017 8.884977 34 H 7.655280 5.651187 7.112576 5.604358 9.264657 35 H 6.536525 4.311128 5.816710 4.597712 8.433995 16 17 18 19 20 16 H 0.000000 17 H 1.819264 0.000000 18 N 2.627669 3.301232 0.000000 19 C 2.227339 2.193697 1.335343 0.000000 20 O 3.153641 2.475646 2.340413 1.204683 0.000000 21 S 4.166656 4.720532 1.601191 2.545067 3.020123 22 Cl 5.364231 5.307820 2.938155 3.331507 3.330295 23 O 4.877777 5.757900 2.457001 3.698655 4.376438 24 O 4.723495 5.137256 2.565847 3.060676 3.130565 25 H 3.158184 3.805234 4.067833 4.159023 5.152467 26 C 5.564421 5.559000 5.585419 5.660474 6.360252 27 O 5.403562 5.220818 5.945103 5.793626 6.441419 28 C 7.568372 7.732879 7.753274 7.950572 8.714614 29 H 7.935537 7.861449 8.220345 8.259032 8.911458 30 H 7.167433 7.462615 7.663966 7.849239 8.688843 31 O 6.664997 6.829664 6.504845 6.764517 7.513767 32 C 8.780060 9.077453 8.727322 9.084042 9.882851 33 H 9.286708 9.471552 8.987797 9.344641 10.063384 34 H 9.534986 9.824136 9.673086 9.987203 10.791890 35 H 8.637457 9.142230 8.480247 8.983367 9.866221 21 22 23 24 25 21 S 0.000000 22 Cl 2.128834 0.000000 23 O 1.433721 2.841889 0.000000 24 O 1.434962 2.861604 2.475994 0.000000 25 H 5.484456 6.022407 5.657539 6.631603 0.000000 26 C 6.621024 6.247253 6.711599 7.922617 2.831229 27 O 7.166997 6.905163 7.417192 8.375222 2.725642 28 C 8.739337 8.405366 8.591133 10.100794 4.480463 29 H 9.244492 8.756301 9.234149 10.563157 4.958046 30 H 8.776993 8.692058 8.633683 10.111757 4.023502 31 O 7.390612 6.974941 7.254318 8.762854 3.753038 32 C 9.553285 9.175800 9.213519 10.961288 5.683784 33 H 9.686052 9.083404 9.349887 11.094008 6.290947 34 H 10.562891 10.229994 10.231324 11.963489 6.391066 35 H 9.239450 9.021314 8.755349 10.663701 5.581721 26 27 28 29 30 26 C 0.000000 27 O 1.212948 0.000000 28 C 2.377496 2.681552 0.000000 29 H 2.646677 2.643680 1.089028 0.000000 30 H 2.632032 2.632110 1.089172 1.765041 0.000000 31 O 1.333333 2.244810 1.452539 2.070634 2.070957 32 C 3.635602 4.154534 1.508789 2.168550 2.168702 33 H 3.922199 4.577353 2.154691 2.513190 3.072869 34 H 4.480182 4.785087 2.134938 2.505598 2.505769 35 H 3.912355 4.570749 2.154761 3.072778 2.513375 31 32 33 34 35 31 O 0.000000 32 C 2.389136 0.000000 33 H 2.651256 1.089627 0.000000 34 H 3.339845 1.090073 1.766872 0.000000 35 H 2.651508 1.089678 1.770869 1.766955 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015207 0.522549 1.527449 2 6 0 -0.581196 1.850228 0.876087 3 6 0 -0.032217 1.702124 -0.475808 4 6 0 -0.684787 0.758732 -1.395951 5 6 0 -1.085914 -0.573161 -0.740848 6 6 0 -1.827640 -0.374106 0.591815 7 1 0 -1.485578 2.461250 0.730337 8 1 0 0.095302 2.415176 1.514467 9 1 0 -0.121404 -0.022200 1.831494 10 1 0 -1.578178 0.750108 2.430687 11 1 0 -0.082925 0.602613 -2.286279 12 1 0 -1.693147 -1.145755 -1.439356 13 1 0 -0.177229 -1.143150 -0.552831 14 1 0 -1.948491 -1.352218 1.055007 15 6 0 1.142409 2.422004 -0.853132 16 1 0 1.327858 2.469798 -1.921160 17 1 0 1.288910 3.362535 -0.336476 18 7 0 2.242105 0.245831 -0.861551 19 6 0 2.282073 1.410642 -0.209816 20 8 0 2.912625 1.826882 0.728485 21 16 0 3.265811 -0.921975 -0.471594 22 17 0 2.709986 -1.399896 1.527051 23 8 0 2.910804 -2.090744 -1.222264 24 8 0 4.643412 -0.527891 -0.393951 25 1 0 -1.595854 1.294736 -1.708390 26 6 0 -3.215398 0.172467 0.324697 27 8 0 -3.493150 1.350672 0.247694 28 6 0 -5.455127 -0.418931 -0.210423 29 1 0 -5.848146 0.200536 0.594425 30 1 0 -5.417343 0.183330 -1.117148 31 8 0 -4.098972 -0.807911 0.135131 32 6 0 -6.256836 -1.683047 -0.399404 33 1 0 -6.274374 -2.274982 0.515251 34 1 0 -7.283388 -1.425416 -0.660319 35 1 0 -5.842199 -2.292423 -1.201984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6409886 0.1525775 0.1406434 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.8566773855 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.7798324534 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41038 LenP2D= 84447. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000127 -0.000084 0.000043 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 2648 1832. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2570 1460. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171754 A.U. after 12 cycles NFock= 12 Conv=0.29D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25078878D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41038 LenP2D= 84447. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-01 1.47D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 1.31D-02 3.20D-02. 102 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 2.34D-04 2.76D-03. 102 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.45D-06 1.87D-04. 102 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.29D-09 1.01D-05. 98 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-11 5.90D-07. 43 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 4.39D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 651 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41038 LenP2D= 84447. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003454 -0.000006036 -0.000000807 2 6 0.000002457 -0.000004813 -0.000000039 3 6 -0.000062981 0.000036335 0.000017180 4 6 -0.000004813 0.000002942 0.000002275 5 6 -0.000002428 -0.000000128 -0.000002141 6 6 -0.000000197 -0.000003149 0.000002224 7 1 0.000003061 -0.000004333 0.000002802 8 1 0.000000066 -0.000004113 -0.000000965 9 1 0.000000644 0.000001854 -0.000004779 10 1 0.000001663 -0.000004117 -0.000002772 11 1 -0.000002404 0.000002679 0.000003304 12 1 0.000001367 0.000006225 0.000003571 13 1 -0.000000656 0.000004187 -0.000001735 14 1 0.000000211 0.000003721 -0.000003497 15 6 -0.000006951 0.000017653 -0.000002995 16 1 -0.000002554 0.000002992 0.000005615 17 1 -0.000000633 -0.000002298 0.000002497 18 7 0.000062814 0.000007753 0.000020867 19 6 0.000054533 0.000001111 0.000068375 20 8 -0.000057744 -0.000047458 -0.000090124 21 16 0.000058558 -0.000043218 -0.000037070 22 17 0.000010824 0.000001127 -0.000041370 23 8 0.000033242 0.000089911 0.000051625 24 8 -0.000100663 -0.000038054 -0.000013480 25 1 0.000001995 -0.000002911 0.000002347 26 6 0.000000742 0.000000827 0.000003282 27 8 0.000001737 -0.000009465 0.000006765 28 6 0.000000297 -0.000001516 0.000003767 29 1 0.000001359 -0.000004907 -0.000000648 30 1 -0.000000159 -0.000001261 0.000003697 31 8 0.000000137 0.000000596 -0.000000105 32 6 0.000000410 -0.000002131 -0.000000036 33 1 0.000000583 -0.000000909 -0.000002115 34 1 0.000003194 -0.000001838 0.000002113 35 1 -0.000001164 0.000002742 0.000002372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100663 RMS 0.000024798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00002 0.00020 0.00038 0.00077 Eigenvalues --- 0.00126 0.00150 0.00209 0.00298 0.00366 Eigenvalues --- 0.00429 0.00581 0.00672 0.00830 0.01008 Eigenvalues --- 0.01151 0.01247 0.01840 0.02237 0.02389 Eigenvalues --- 0.02656 0.02947 0.03154 0.03653 0.04246 Eigenvalues --- 0.04492 0.04764 0.04850 0.05071 0.05200 Eigenvalues --- 0.05256 0.05546 0.05700 0.05770 0.05926 Eigenvalues --- 0.06290 0.06443 0.06581 0.06841 0.07632 Eigenvalues --- 0.08212 0.08414 0.08972 0.09896 0.10761 Eigenvalues --- 0.11071 0.11276 0.11505 0.12236 0.12458 Eigenvalues --- 0.13303 0.13615 0.14562 0.14887 0.15547 Eigenvalues --- 0.16225 0.17081 0.17689 0.18646 0.19634 Eigenvalues --- 0.24277 0.25701 0.26727 0.27343 0.29004 Eigenvalues --- 0.29518 0.31209 0.35674 0.37598 0.40490 Eigenvalues --- 0.43510 0.44214 0.46925 0.52218 0.56860 Eigenvalues --- 0.60575 0.61359 0.63629 0.66890 0.68829 Eigenvalues --- 0.74560 0.75002 0.76223 0.77689 0.77941 Eigenvalues --- 0.81923 0.84175 0.85505 0.86720 0.88048 Eigenvalues --- 0.88496 0.90234 0.90640 0.95570 0.99011 Eigenvalues --- 1.07184 1.53118 1.54990 1.61688 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 Z22 1 0.28595 -0.26902 -0.25112 -0.24799 -0.22146 X22 Y10 Z24 Z20 Y9 1 -0.22010 0.21885 0.20852 0.20801 0.20076 RFO step: Lambda0=4.952309601D-07 Lambda=-2.84165812D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.338 B after Tr= 0.000090 0.000328 0.000585 Rot= 1.000000 0.000155 0.000035 -0.000019 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92436 0.00000 0.00000 0.00107 0.00092 -1.92344 Y1 1.02413 -0.00001 0.00000 -0.00329 -0.00214 1.02198 Z1 2.88045 -0.00000 0.00000 -0.00104 -0.00090 2.87954 X2 -1.10645 0.00000 0.00000 0.00081 0.00065 -1.10580 Y2 3.52171 -0.00000 0.00000 -0.00234 -0.00155 3.52016 Z2 1.62519 -0.00000 0.00000 0.00068 0.00010 1.62529 X3 -0.05852 -0.00006 0.00000 0.00004 0.00007 -0.05845 Y3 3.21674 0.00004 0.00000 -0.00042 -0.00038 3.21636 Z3 -0.92235 0.00002 0.00000 0.00019 -0.00022 -0.92258 X4 -1.28012 -0.00000 0.00000 -0.00048 -0.00026 -1.28038 Y4 1.41157 0.00000 0.00000 0.00099 0.00045 1.41201 Z4 -2.64614 0.00000 0.00000 -0.00085 -0.00079 -2.64693 X5 -2.03590 -0.00000 0.00000 -0.00070 -0.00047 -2.03637 Y5 -1.09373 -0.00000 0.00000 0.00013 -0.00004 -1.09377 Z5 -1.38349 -0.00000 0.00000 -0.00270 -0.00192 -1.38542 X6 -3.44819 -0.00000 0.00000 0.00025 0.00028 -3.44791 Y6 -0.69390 -0.00000 0.00000 -0.00167 -0.00112 -0.69502 Z6 1.12527 0.00000 0.00000 -0.00189 -0.00134 1.12394 X7 -2.81761 0.00000 0.00000 0.00071 0.00053 -2.81707 Y7 4.66849 -0.00000 0.00000 -0.00213 -0.00149 4.66700 Z7 1.33063 0.00000 0.00000 0.00202 0.00096 1.33159 X8 0.16438 0.00000 0.00000 0.00112 0.00084 0.16522 Y8 4.60607 -0.00000 0.00000 -0.00325 -0.00204 4.60402 Z8 2.82458 -0.00000 0.00000 0.00116 0.00034 2.82492 X9 -0.23468 0.00000 0.00000 0.00122 0.00106 -0.23362 Y9 0.00581 0.00000 0.00000 -0.00390 -0.00250 0.00331 Z9 3.47267 -0.00000 0.00000 -0.00252 -0.00196 3.47071 X10 -2.99591 0.00000 0.00000 0.00174 0.00146 -2.99446 Y10 1.46986 -0.00000 0.00000 -0.00458 -0.00295 1.46692 Z10 4.57845 -0.00000 0.00000 -0.00028 -0.00036 4.57809 X11 -0.13555 -0.00000 0.00000 -0.00087 -0.00052 -0.13607 Y11 1.10130 0.00000 0.00000 0.00213 0.00112 1.10241 Z11 -4.32096 0.00000 0.00000 -0.00133 -0.00109 -4.32205 X12 -3.17536 0.00000 0.00000 -0.00143 -0.00107 -3.17643 Y12 -2.19341 0.00001 0.00000 0.00154 0.00091 -2.19250 Z12 -2.69585 0.00000 0.00000 -0.00324 -0.00220 -2.69805 X13 -0.31713 -0.00000 0.00000 -0.00079 -0.00054 -0.31767 Y13 -2.16207 0.00000 0.00000 -0.00054 -0.00053 -2.16260 Z13 -1.00989 -0.00000 0.00000 -0.00424 -0.00301 -1.01290 X14 -3.67479 0.00000 0.00000 0.00029 0.00033 -3.67446 Y14 -2.53318 0.00000 0.00000 -0.00235 -0.00153 -2.53472 Z14 2.01995 -0.00000 0.00000 -0.00329 -0.00218 2.01777 X15 2.16013 -0.00001 0.00000 -0.00016 -0.00012 2.16001 Y15 4.57544 0.00002 0.00000 0.00044 0.00034 4.57578 Z15 -1.64188 -0.00000 0.00000 0.00051 -0.00017 -1.64205 X16 2.51803 -0.00000 0.00000 -0.00085 -0.00068 2.51735 Y16 4.64459 0.00000 0.00000 0.00170 0.00099 4.64558 Z16 -3.65969 0.00001 0.00000 0.00041 -0.00027 -3.65996 X17 2.42834 -0.00000 0.00000 -0.00093 -0.00103 2.42731 Y17 6.36416 -0.00000 0.00000 0.00027 0.00047 6.36463 Z17 -0.68408 0.00000 0.00000 0.00107 -0.00014 -0.68422 X18 4.24967 0.00006 0.00000 -0.00165 -0.00147 4.24820 Y18 0.46899 0.00001 0.00000 -0.00020 -0.00021 0.46878 Z18 -1.60477 0.00002 0.00000 0.00179 0.00253 -1.60223 X19 4.31441 0.00005 0.00000 0.00092 0.00094 4.31535 Y19 2.68374 0.00000 0.00000 0.00138 0.00174 2.68549 Z19 -0.39713 0.00007 0.00000 -0.00099 -0.00094 -0.39807 X20 5.49703 -0.00006 0.00000 0.00416 0.00403 5.50105 Y20 3.49307 -0.00005 0.00000 0.00268 0.00364 3.49671 Z20 1.37175 -0.00009 0.00000 -0.00380 -0.00391 1.36784 X21 6.18746 0.00006 0.00000 -0.00166 -0.00144 6.18602 Y21 -1.72419 -0.00004 0.00000 -0.00020 0.00010 -1.72409 Z21 -0.83635 -0.00004 0.00000 0.00169 0.00324 -0.83311 X22 5.12520 0.00001 0.00000 0.00399 0.00397 5.12917 Y22 -2.58879 0.00000 0.00000 0.00524 0.00667 -2.58212 Z22 2.94623 -0.00004 0.00000 0.00441 0.00616 2.95239 X23 5.52812 0.00003 0.00000 -0.00506 -0.00467 5.52345 Y23 -3.95015 0.00009 0.00000 -0.00166 -0.00181 -3.95196 Z23 -2.23310 0.00005 0.00000 0.00569 0.00789 -2.22521 X24 8.78810 -0.00010 0.00000 -0.00104 -0.00086 8.78724 Y24 -0.97061 -0.00004 0.00000 -0.00151 -0.00106 -0.97167 Z24 -0.68796 -0.00001 0.00000 -0.00347 -0.00197 -0.68993 X25 -3.00232 0.00000 0.00000 -0.00043 -0.00020 -3.00252 Y25 2.41309 -0.00000 0.00000 0.00176 0.00097 2.41407 Z25 -3.25417 0.00000 0.00000 0.00023 -0.00015 -3.25431 X26 -6.07158 0.00000 0.00000 0.00021 0.00024 -6.07133 Y26 0.32601 0.00000 0.00000 -0.00090 -0.00061 0.32540 Z26 0.59926 0.00000 0.00000 -0.00018 -0.00012 0.59914 X27 -6.60204 0.00000 0.00000 0.00046 0.00042 -6.60162 Y27 2.54928 -0.00001 0.00000 -0.00069 -0.00048 2.54880 Z27 0.42732 0.00001 0.00000 0.00169 0.00103 0.42834 X28 -10.29705 0.00000 0.00000 -0.00031 -0.00017 -10.29722 Y28 -0.81447 -0.00000 0.00000 0.00044 0.00026 -0.81421 Z28 -0.41565 0.00000 0.00000 0.00047 0.00058 -0.41507 X29 -11.04878 0.00000 0.00000 0.00035 0.00035 -11.04843 Y29 0.37068 -0.00000 0.00000 -0.00068 -0.00042 0.37025 Z29 1.08952 -0.00000 0.00000 0.00168 0.00137 1.09090 X30 -10.22226 -0.00000 0.00000 -0.00078 -0.00056 -10.22282 Y30 0.30496 -0.00000 0.00000 0.00181 0.00109 0.30606 Z30 -2.14123 0.00000 0.00000 0.00134 0.00111 -2.14012 X31 -7.73478 0.00000 0.00000 -0.00017 -0.00004 -7.73482 Y31 -1.53514 0.00000 0.00000 -0.00040 -0.00028 -1.53542 Z31 0.25508 -0.00000 0.00000 -0.00100 -0.00048 0.25460 X32 -11.80408 0.00000 0.00000 -0.00071 -0.00045 -11.80453 Y32 -3.21132 -0.00000 0.00000 0.00089 0.00055 -3.21078 Z32 -0.75225 -0.00000 0.00000 -0.00092 -0.00017 -0.75242 X33 -11.84072 0.00000 0.00000 -0.00021 -0.00003 -11.84075 Y33 -4.31098 -0.00000 0.00000 -0.00051 -0.00031 -4.31129 Z33 0.98824 -0.00000 0.00000 -0.00179 -0.00070 0.98753 X34 -13.74343 0.00000 0.00000 -0.00084 -0.00056 -13.74399 Y34 -2.73536 -0.00000 0.00000 0.00152 0.00095 -2.73441 Z34 -1.25796 0.00000 0.00000 0.00017 0.00064 -1.25733 X35 -11.01157 -0.00000 0.00000 -0.00139 -0.00098 -11.01255 Y35 -4.37724 0.00000 0.00000 0.00201 0.00123 -4.37601 Z35 -2.25320 0.00000 0.00000 -0.00214 -0.00097 -2.25417 Item Value Threshold Converged? Maximum Force 0.000101 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.007885 0.000060 NO RMS Displacement 0.001835 0.000040 NO Predicted change in Energy= 1.841808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017841 0.540811 1.523789 2 6 0 -0.585164 1.862789 0.860065 3 6 0 -0.030932 1.702026 -0.488206 4 6 0 -0.677548 0.747206 -1.400696 5 6 0 -1.077600 -0.578800 -0.733130 6 6 0 -1.824554 -0.367789 0.594761 7 1 0 -1.490731 2.469668 0.704647 8 1 0 0.087430 2.436345 1.494883 9 1 0 -0.123627 0.001750 1.836621 10 1 0 -1.584599 0.776260 2.422623 11 1 0 -0.072004 0.583373 -2.287133 12 1 0 -1.680895 -1.160220 -1.427746 13 1 0 -0.168106 -1.144399 -0.536002 14 1 0 -1.944440 -1.341313 1.067758 15 6 0 1.143029 2.421398 -0.868934 16 1 0 1.332124 2.458333 -1.936766 17 1 0 1.284479 3.368019 -0.362073 18 7 0 2.248051 0.248070 -0.847866 19 6 0 2.283583 1.421098 -0.210649 20 8 0 2.911032 1.850379 0.723832 21 16 0 3.273498 -0.912348 -0.440862 22 17 0 2.714239 -1.366398 1.562337 23 8 0 2.922882 -2.091285 -1.177532 24 8 0 4.650006 -0.514187 -0.365095 25 1 0 -1.588864 1.277469 -1.722108 26 6 0 -3.212811 0.172193 0.317050 27 8 0 -3.493427 1.348768 0.226669 28 6 0 -5.449054 -0.430864 -0.219645 29 1 0 -5.846579 0.195928 0.577277 30 1 0 -5.409683 0.161959 -1.132500 31 8 0 -4.093091 -0.812507 0.134726 32 6 0 -6.246689 -1.699070 -0.398162 33 1 0 -6.265856 -2.281437 0.522580 34 1 0 -7.273004 -1.446987 -0.665348 35 1 0 -5.827589 -2.315685 -1.192855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541222 0.000000 3 C 2.523991 1.466578 0.000000 4 C 2.951442 2.522717 1.470521 0.000000 5 C 2.520076 2.956708 2.521442 1.537523 0.000000 6 C 1.529520 2.565532 2.945171 2.557476 1.538104 7 H 2.148280 1.101140 2.035482 2.839122 3.395738 8 H 2.194427 1.088276 2.117989 3.438425 3.925868 9 H 1.089986 2.151777 2.881727 3.367900 2.801914 10 H 1.088372 2.149652 3.426930 3.929549 3.471601 11 H 3.926773 3.435854 2.118775 1.085953 2.185587 12 H 3.470548 3.946300 3.434758 2.155390 1.088349 13 H 2.793693 3.341575 2.850129 2.141354 1.089009 14 H 2.146845 3.486695 3.917199 3.472779 2.139168 15 C 3.732437 2.507615 1.428508 2.529860 3.735080 16 H 4.601594 3.442808 2.127968 2.693346 4.059518 17 H 4.104906 2.693493 2.126441 3.434669 4.614594 18 N 4.046788 3.681230 2.727106 3.018922 3.428823 19 C 3.831785 3.093740 2.347964 3.261693 3.945900 20 O 4.217931 3.498871 3.185309 4.313759 4.892119 21 S 4.938331 4.927786 4.213840 4.391602 4.373640 22 Cl 4.191343 4.669786 4.599556 4.975049 4.501947 23 O 5.454756 5.665059 4.856891 4.590199 4.299878 24 O 6.066745 5.878609 5.180534 5.571931 5.739781 25 H 3.377067 2.831542 2.032220 1.102262 2.164533 26 C 2.531796 3.171357 3.621212 3.115903 2.495195 27 O 2.909269 3.020497 3.553127 3.307472 3.236195 28 C 4.859976 5.484892 5.829013 5.054701 4.403994 29 H 4.932701 5.526380 6.101257 5.561939 5.006050 30 H 5.146618 5.489911 5.631863 4.775724 4.413068 31 O 3.635674 4.470892 4.817889 4.056619 3.146583 32 C 6.004317 6.806089 7.085986 6.164793 5.299688 33 H 6.042281 7.039798 7.467526 6.640847 5.603015 34 H 6.918868 7.616345 7.899068 6.989654 6.256307 35 H 6.218794 7.011216 7.088002 5.995617 5.078437 6 7 8 9 10 6 C 0.000000 7 H 2.859138 0.000000 8 H 3.511278 1.765270 0.000000 9 H 2.138207 3.039894 2.467505 0.000000 10 H 2.169679 2.414100 2.532245 1.754339 0.000000 11 H 3.504490 3.810727 4.214567 4.164888 4.950449 12 H 2.176951 4.214183 4.960243 3.798861 4.310982 13 H 2.150714 4.043516 4.124503 2.635332 3.801164 14 H 1.088967 3.855033 4.310642 2.389630 2.539540 15 C 4.327646 3.068416 2.588850 3.844365 4.580478 16 H 4.935607 3.865967 3.650474 4.732067 5.508259 17 H 4.953573 3.105917 2.397755 4.260139 4.764804 18 N 4.364237 4.617823 3.865916 3.590542 5.065993 19 C 4.552537 4.022774 2.960177 3.464176 4.723639 20 O 5.230937 4.445155 2.985063 3.723557 4.924461 21 S 5.230602 5.953831 5.011176 4.190819 5.886600 22 Cl 4.747006 5.756111 4.622287 3.162364 4.879661 23 O 5.352533 6.620035 5.973359 4.769395 6.442152 24 O 6.546960 6.910600 5.743018 5.282169 6.950319 25 H 2.851369 2.705570 3.808148 4.054495 4.174928 26 C 1.515243 2.897271 4.171962 3.446912 2.729360 27 O 2.422230 2.344284 3.951421 3.970134 2.965401 28 C 3.715405 4.993567 6.466309 5.724994 4.834536 29 H 4.061375 4.915234 6.408895 5.863091 4.680444 30 H 4.014625 4.904978 6.503401 6.064960 5.258092 31 O 2.357046 4.227264 5.466427 4.395009 3.748491 32 C 4.723715 6.419790 7.797843 6.736389 5.984912 33 H 4.836571 6.738542 7.972897 6.683309 5.905407 34 H 5.695450 7.117004 8.597841 7.711828 6.843708 35 H 4.797308 6.731155 8.049421 6.861736 6.374541 11 12 13 14 15 11 H 0.000000 12 H 2.523329 0.000000 13 H 2.461888 1.756129 0.000000 14 H 4.297176 2.515907 2.401288 0.000000 15 C 2.620292 4.595085 3.813769 5.238439 0.000000 16 H 2.368504 4.736170 4.146385 5.848107 1.085074 17 H 3.646938 5.516706 4.743645 5.886268 1.083054 18 N 2.750741 4.213805 2.806073 4.875729 2.438212 19 C 3.249979 4.884835 3.563483 5.209743 1.653724 20 O 4.423768 5.897354 4.476267 5.820721 2.447203 21 S 4.103447 5.057805 3.450730 5.448562 3.979449 22 Cl 5.136456 5.319804 3.572146 4.684926 4.767304 23 O 4.165855 4.703642 3.295810 5.412450 4.860804 24 O 5.215002 6.451890 4.862158 6.798818 4.601131 25 H 1.761217 2.457121 3.048089 3.842890 3.082162 26 C 4.100671 2.677014 3.425104 2.112588 5.043691 27 O 4.314066 3.509613 4.225555 3.216105 4.883401 28 C 5.849431 4.023741 5.338317 3.842999 7.211971 29 H 6.457606 4.817902 5.939775 4.222602 7.476554 30 H 5.477370 3.967264 5.434750 4.371370 6.936322 31 O 4.897246 2.894980 3.995690 2.401434 6.235578 32 C 6.848685 4.711356 6.105394 4.559195 8.473950 33 H 7.380069 5.107129 6.292535 4.455971 8.885074 34 H 7.655517 5.651121 7.112515 5.604321 9.264743 35 H 6.536722 4.311073 5.816624 4.597675 8.434121 16 17 18 19 20 16 H 0.000000 17 H 1.819191 0.000000 18 N 2.628667 3.301295 0.000000 19 C 2.227243 2.193544 1.335404 0.000000 20 O 3.152989 2.475499 2.340336 1.204669 0.000000 21 S 4.167512 4.720587 1.601175 2.545172 3.020025 22 Cl 5.364936 5.306814 2.938182 3.331528 3.330086 23 O 4.879136 5.757893 2.456961 3.698703 4.376304 24 O 4.723809 5.137928 2.565831 3.060906 3.130649 25 H 3.157957 3.804760 4.067663 4.159445 5.153631 26 C 5.564401 5.558788 5.584245 5.661146 6.362643 27 O 5.403474 5.220381 5.943966 5.793990 6.443282 28 C 7.568378 7.732546 7.752486 7.951322 8.716952 29 H 7.935532 7.861077 8.219293 8.259624 8.913721 30 H 7.167436 7.462184 7.663506 7.849941 8.690859 31 O 6.665016 6.829485 6.503875 6.765371 7.516365 32 C 8.780075 9.077180 8.726637 9.084941 9.885409 33 H 9.286716 9.471352 8.986831 9.345549 10.066164 34 H 9.535002 9.823786 9.672488 9.988044 10.794305 35 H 8.637485 9.142002 8.479848 8.984397 9.868803 21 22 23 24 25 21 S 0.000000 22 Cl 2.128788 0.000000 23 O 1.433704 2.841809 0.000000 24 O 1.434938 2.861547 2.475934 0.000000 25 H 5.484474 6.024476 5.656935 6.631366 0.000000 26 C 6.619884 6.248834 6.708490 7.922142 2.831431 27 O 7.165858 6.905886 7.414497 8.374741 2.725835 28 C 8.738632 8.407737 8.588589 10.100451 4.480721 29 H 9.243413 8.757786 9.231151 10.562700 4.958330 30 H 8.776681 8.694604 8.631962 10.111549 4.023761 31 O 7.389716 6.977436 7.251287 8.762451 3.753263 32 C 9.552734 9.178914 9.210987 10.960976 5.684008 33 H 9.685138 9.086280 9.346627 11.093564 6.291159 34 H 10.562431 10.232991 10.229054 11.963212 6.391310 35 H 9.239299 9.025246 8.753362 10.663516 5.581904 26 27 28 29 30 26 C 0.000000 27 O 1.212948 0.000000 28 C 2.377499 2.681560 0.000000 29 H 2.646699 2.643726 1.089027 0.000000 30 H 2.632024 2.632089 1.089171 1.765041 0.000000 31 O 1.333330 2.244808 1.452538 2.070631 2.070957 32 C 3.635598 4.154538 1.508787 2.168545 2.168701 33 H 3.922196 4.577370 2.154689 2.513190 3.072866 34 H 4.480181 4.785096 2.134936 2.505589 2.505774 35 H 3.912342 4.570731 2.154757 3.072772 2.513366 31 32 33 34 35 31 O 0.000000 32 C 2.389132 0.000000 33 H 2.651243 1.089626 0.000000 34 H 3.339840 1.090072 1.766870 0.000000 35 H 2.651509 1.089677 1.770867 1.766953 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014340 0.520172 1.527113 2 6 0 -0.580403 1.848559 0.877151 3 6 0 -0.032113 1.701978 -0.475160 4 6 0 -0.685267 0.759824 -1.396120 5 6 0 -1.086576 -0.572732 -0.742497 6 6 0 -1.827517 -0.375102 0.590811 7 1 0 -1.484773 2.459878 0.732546 8 1 0 0.096466 2.412655 1.515891 9 1 0 -0.120482 -0.025146 1.829960 10 1 0 -1.576750 0.746737 2.430947 11 1 0 -0.083808 0.604610 -2.286878 12 1 0 -1.694412 -1.144194 -1.441403 13 1 0 -0.177987 -1.143275 -0.555717 14 1 0 -1.948398 -1.353745 1.052864 15 6 0 1.142442 2.422308 -0.852228 16 1 0 1.327324 2.471198 -1.920317 17 1 0 1.288771 3.362503 -0.334901 18 7 0 2.241040 0.245640 -0.861115 19 6 0 2.282655 1.411011 -0.210359 20 8 0 2.915161 1.827463 0.726515 21 16 0 3.264652 -0.922478 -0.471913 22 17 0 2.712149 -1.398327 1.528099 23 8 0 2.907536 -2.091665 -1.220898 24 8 0 4.642639 -0.529284 -0.397107 25 1 0 -1.596288 1.296495 -1.707580 26 6 0 -3.215266 0.172179 0.325109 27 8 0 -3.492728 1.350553 0.249654 28 6 0 -5.455455 -0.417967 -0.209479 29 1 0 -5.847877 0.200609 0.596342 30 1 0 -5.418007 0.185395 -1.115484 31 8 0 -4.099216 -0.807724 0.134864 32 6 0 -6.257593 -1.681642 -0.399574 33 1 0 -6.274774 -2.274701 0.514358 34 1 0 -7.284223 -1.423428 -0.659600 35 1 0 -5.843557 -2.290131 -1.203135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6410607 0.1525692 0.1406459 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.8658994849 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.7890545326 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000065 -0.000089 0.000053 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21131148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2640. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2635 1809. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1956 1129. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171767 A.U. after 12 cycles NFock= 12 Conv=0.40D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.25040507D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84446. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003029 -0.000005565 0.000000022 2 6 0.000001612 -0.000004047 0.000001131 3 6 -0.000042817 0.000025314 0.000012843 4 6 -0.000003901 0.000002815 0.000002107 5 6 -0.000002096 0.000000221 -0.000001827 6 6 0.000000190 -0.000002899 0.000001363 7 1 0.000002280 -0.000003390 0.000002672 8 1 0.000000224 -0.000003372 -0.000000119 9 1 0.000000761 0.000000899 -0.000003585 10 1 0.000001385 -0.000003640 -0.000001653 11 1 -0.000002031 0.000002434 0.000002496 12 1 0.000000816 0.000004786 0.000002263 13 1 -0.000000211 0.000003151 -0.000001548 14 1 0.000000232 0.000002267 -0.000002701 15 6 -0.000004741 0.000012646 -0.000000595 16 1 -0.000002146 0.000002795 0.000004397 17 1 -0.000000651 -0.000001441 0.000002553 18 7 0.000041893 0.000007688 0.000014116 19 6 0.000037161 0.000001851 0.000047549 20 8 -0.000040359 -0.000033164 -0.000062384 21 16 0.000040718 -0.000028243 -0.000028794 22 17 0.000008552 -0.000000372 -0.000032288 23 8 0.000023154 0.000064035 0.000032813 24 8 -0.000070049 -0.000025451 -0.000011718 25 1 0.000001346 -0.000001989 0.000002014 26 6 0.000000715 0.000000307 0.000003036 27 8 0.000001200 -0.000007848 0.000006792 28 6 0.000000222 -0.000001663 0.000003572 29 1 0.000001031 -0.000004060 0.000000026 30 1 -0.000000259 -0.000001031 0.000003258 31 8 0.000000200 -0.000000270 0.000000187 32 6 0.000000503 -0.000002183 0.000000273 33 1 0.000000619 -0.000001032 -0.000001691 34 1 0.000002251 -0.000001559 0.000001777 35 1 -0.000000832 0.000002012 0.000001644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070049 RMS 0.000017291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 1 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00002 0.00020 0.00038 0.00077 Eigenvalues --- 0.00125 0.00150 0.00209 0.00298 0.00366 Eigenvalues --- 0.00429 0.00581 0.00671 0.00830 0.01008 Eigenvalues --- 0.01151 0.01247 0.01840 0.02237 0.02389 Eigenvalues --- 0.02656 0.02948 0.03154 0.03653 0.04246 Eigenvalues --- 0.04492 0.04764 0.04850 0.05071 0.05200 Eigenvalues --- 0.05256 0.05547 0.05700 0.05770 0.05925 Eigenvalues --- 0.06290 0.06443 0.06581 0.06841 0.07632 Eigenvalues --- 0.08212 0.08414 0.08972 0.09896 0.10761 Eigenvalues --- 0.11071 0.11276 0.11505 0.12237 0.12459 Eigenvalues --- 0.13303 0.13615 0.14562 0.14886 0.15547 Eigenvalues --- 0.16225 0.17082 0.17689 0.18646 0.19634 Eigenvalues --- 0.24277 0.25701 0.26727 0.27342 0.29004 Eigenvalues --- 0.29518 0.31209 0.35674 0.37598 0.40489 Eigenvalues --- 0.43510 0.44216 0.46925 0.52218 0.56861 Eigenvalues --- 0.60575 0.61359 0.63629 0.66890 0.68829 Eigenvalues --- 0.74560 0.75002 0.76223 0.77690 0.77941 Eigenvalues --- 0.81922 0.84175 0.85505 0.86720 0.88048 Eigenvalues --- 0.88496 0.90234 0.90640 0.95570 0.99011 Eigenvalues --- 1.07184 1.53118 1.54990 1.61688 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 X22 1 0.27510 -0.26811 -0.25403 -0.24310 -0.22857 Z22 Y10 Z24 Z20 Y9 1 -0.22382 0.21974 0.21065 0.20664 0.20489 RFO step: Lambda0=2.546925329D-07 Lambda=-1.30696989D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.467 B after Tr= 0.000098 0.000344 0.000568 Rot= 1.000000 0.000151 0.000028 -0.000020 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92344 0.00000 0.00000 0.00114 0.00104 -1.92240 Y1 1.02198 -0.00001 0.00000 -0.00312 -0.00199 1.02000 Z1 2.87954 0.00000 0.00000 -0.00072 -0.00056 2.87898 X2 -1.10580 0.00000 0.00000 0.00089 0.00076 -1.10504 Y2 3.52016 -0.00000 0.00000 -0.00231 -0.00152 3.51864 Z2 1.62529 0.00000 0.00000 0.00074 0.00018 1.62547 X3 -0.05845 -0.00004 0.00000 -0.00009 -0.00007 -0.05852 Y3 3.21636 0.00003 0.00000 -0.00060 -0.00053 3.21583 Z3 -0.92258 0.00001 0.00000 0.00018 -0.00022 -0.92280 X4 -1.28038 -0.00000 0.00000 -0.00069 -0.00050 -1.28088 Y4 1.41201 0.00000 0.00000 0.00063 0.00012 1.41213 Z4 -2.64693 0.00000 0.00000 -0.00061 -0.00054 -2.64747 X5 -2.03637 -0.00000 0.00000 -0.00087 -0.00065 -2.03702 Y5 -1.09377 0.00000 0.00000 -0.00009 -0.00025 -1.09402 Z5 -1.38542 -0.00000 0.00000 -0.00218 -0.00139 -1.38681 X6 -3.44791 0.00000 0.00000 0.00019 0.00025 -3.44766 Y6 -0.69502 -0.00000 0.00000 -0.00160 -0.00106 -0.69608 Z6 1.12394 0.00000 0.00000 -0.00135 -0.00076 1.12317 X7 -2.81707 0.00000 0.00000 0.00082 0.00066 -2.81642 Y7 4.66700 -0.00000 0.00000 -0.00204 -0.00141 4.66559 Z7 1.33159 0.00000 0.00000 0.00213 0.00113 1.33272 X8 0.16522 0.00000 0.00000 0.00134 0.00110 0.16632 Y8 4.60402 -0.00000 0.00000 -0.00317 -0.00197 4.60206 Z8 2.82492 -0.00000 0.00000 0.00103 0.00022 2.82514 X9 -0.23362 0.00000 0.00000 0.00128 0.00119 -0.23243 Y9 0.00331 0.00000 0.00000 -0.00372 -0.00234 0.00097 Z9 3.47071 -0.00000 0.00000 -0.00218 -0.00162 3.46909 X10 -2.99446 0.00000 0.00000 0.00189 0.00167 -2.99279 Y10 1.46692 -0.00000 0.00000 -0.00421 -0.00261 1.46431 Z10 4.57809 -0.00000 0.00000 0.00004 -0.00000 4.57809 X11 -0.13607 -0.00000 0.00000 -0.00115 -0.00086 -0.13693 Y11 1.10241 0.00000 0.00000 0.00159 0.00063 1.10304 Z11 -4.32205 0.00000 0.00000 -0.00111 -0.00088 -4.32293 X12 -3.17643 0.00000 0.00000 -0.00167 -0.00134 -3.17777 Y12 -2.19250 0.00000 0.00000 0.00119 0.00059 -2.19191 Z12 -2.69805 0.00000 0.00000 -0.00254 -0.00149 -2.69954 X13 -0.31767 -0.00000 0.00000 -0.00095 -0.00071 -0.31838 Y13 -2.16260 0.00000 0.00000 -0.00073 -0.00071 -2.16331 Z13 -1.01290 -0.00000 0.00000 -0.00367 -0.00247 -1.01537 X14 -3.67446 0.00000 0.00000 0.00019 0.00028 -3.67418 Y14 -2.53472 0.00000 0.00000 -0.00220 -0.00139 -2.53611 Z14 2.01777 -0.00000 0.00000 -0.00258 -0.00145 2.01632 X15 2.16001 -0.00000 0.00000 -0.00037 -0.00037 2.15964 Y15 4.57578 0.00001 0.00000 0.00025 0.00019 4.57597 Z15 -1.64205 -0.00000 0.00000 0.00020 -0.00049 -1.64253 X16 2.51735 -0.00000 0.00000 -0.00121 -0.00110 2.51625 Y16 4.64558 0.00000 0.00000 0.00132 0.00066 4.64624 Z16 -3.65996 0.00000 0.00000 0.00007 -0.00062 -3.66058 X17 2.42731 -0.00000 0.00000 -0.00109 -0.00121 2.42610 Y17 6.36463 -0.00000 0.00000 0.00017 0.00040 6.36504 Z17 -0.68422 0.00000 0.00000 0.00058 -0.00063 -0.68485 X18 4.24820 0.00004 0.00000 -0.00172 -0.00155 4.24665 Y18 0.46878 0.00001 0.00000 -0.00032 -0.00028 0.46850 Z18 -1.60223 0.00001 0.00000 0.00161 0.00227 -1.59996 X19 4.31535 0.00004 0.00000 0.00081 0.00082 4.31617 Y19 2.68549 0.00000 0.00000 0.00132 0.00172 2.68721 Z19 -0.39807 0.00005 0.00000 -0.00126 -0.00126 -0.39933 X20 5.50105 -0.00004 0.00000 0.00406 0.00394 5.50500 Y20 3.49671 -0.00003 0.00000 0.00277 0.00374 3.50045 Z20 1.36784 -0.00006 0.00000 -0.00409 -0.00427 1.36358 X21 6.18602 0.00004 0.00000 -0.00159 -0.00138 6.18464 Y21 -1.72409 -0.00003 0.00000 -0.00019 0.00015 -1.72394 Z21 -0.83311 -0.00003 0.00000 0.00155 0.00298 -0.83013 X22 5.12917 0.00001 0.00000 0.00422 0.00425 5.13342 Y22 -2.58212 -0.00000 0.00000 0.00538 0.00682 -2.57530 Z22 2.95239 -0.00003 0.00000 0.00442 0.00605 2.95844 X23 5.52345 0.00002 0.00000 -0.00497 -0.00459 5.51886 Y23 -3.95196 0.00006 0.00000 -0.00178 -0.00188 -3.95384 Z23 -2.22521 0.00003 0.00000 0.00567 0.00773 -2.21748 X24 8.78724 -0.00007 0.00000 -0.00098 -0.00080 8.78644 Y24 -0.97167 -0.00003 0.00000 -0.00134 -0.00084 -0.97252 Z24 -0.68993 -0.00001 0.00000 -0.00375 -0.00240 -0.69233 X25 -3.00252 0.00000 0.00000 -0.00065 -0.00046 -3.00298 Y25 2.41407 -0.00000 0.00000 0.00136 0.00060 2.41467 Z25 -3.25431 0.00000 0.00000 0.00040 0.00007 -3.25424 X26 -6.07133 0.00000 0.00000 0.00015 0.00020 -6.07113 Y26 0.32540 0.00000 0.00000 -0.00080 -0.00052 0.32488 Z26 0.59914 0.00000 0.00000 0.00037 0.00051 0.59964 X27 -6.60162 0.00000 0.00000 0.00030 0.00027 -6.60135 Y27 2.54880 -0.00001 0.00000 -0.00058 -0.00037 2.54843 Z27 0.42834 0.00001 0.00000 0.00280 0.00224 0.43058 X28 -10.29722 0.00000 0.00000 -0.00020 -0.00004 -10.29726 Y28 -0.81421 -0.00000 0.00000 0.00058 0.00038 -0.81384 Z28 -0.41507 0.00000 0.00000 0.00023 0.00047 -0.41460 X29 -11.04843 0.00000 0.00000 0.00026 0.00028 -11.04816 Y29 0.37025 -0.00000 0.00000 -0.00093 -0.00070 0.36955 Z29 1.09090 0.00000 0.00000 0.00164 0.00148 1.09238 X30 -10.22282 -0.00000 0.00000 -0.00054 -0.00034 -10.22316 Y30 0.30606 -0.00000 0.00000 0.00235 0.00163 0.30769 Z30 -2.14012 0.00000 0.00000 0.00137 0.00127 -2.13884 X31 -7.73482 0.00000 0.00000 -0.00009 0.00006 -7.73476 Y31 -1.53542 -0.00000 0.00000 -0.00030 -0.00019 -1.53561 Z31 0.25460 0.00000 0.00000 -0.00114 -0.00054 0.25406 X32 -11.80453 0.00000 0.00000 -0.00045 -0.00018 -11.80471 Y32 -3.21078 -0.00000 0.00000 0.00103 0.00067 -3.21011 Z32 -0.75242 0.00000 0.00000 -0.00186 -0.00099 -0.75341 X33 -11.84075 0.00000 0.00000 -0.00008 0.00014 -11.84061 Y33 -4.31129 -0.00000 0.00000 -0.00077 -0.00060 -4.31189 Z33 0.98753 -0.00000 0.00000 -0.00299 -0.00179 0.98575 X34 -13.74399 0.00000 0.00000 -0.00054 -0.00026 -13.74425 Y34 -2.73441 -0.00000 0.00000 0.00168 0.00109 -2.73331 Z34 -1.25733 0.00000 0.00000 -0.00087 -0.00025 -1.25758 X35 -11.01255 -0.00000 0.00000 -0.00091 -0.00051 -11.01306 Y35 -4.37601 0.00000 0.00000 0.00253 0.00175 -4.37426 Z35 -2.25417 0.00000 0.00000 -0.00327 -0.00200 -2.25617 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.007735 0.000060 NO RMS Displacement 0.001840 0.000040 NO Predicted change in Energy= 1.596983D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.017292 0.539760 1.523491 2 6 0 -0.584764 1.861984 0.860161 3 6 0 -0.030968 1.701744 -0.488323 4 6 0 -0.677814 0.747269 -1.400982 5 6 0 -1.077943 -0.578931 -0.733868 6 6 0 -1.824421 -0.368348 0.594357 7 1 0 -1.490384 2.468922 0.705246 8 1 0 0.088011 2.435304 1.495002 9 1 0 -0.122999 0.000511 1.835762 10 1 0 -1.583714 0.774881 2.422623 11 1 0 -0.072458 0.583704 -2.287597 12 1 0 -1.681602 -1.159908 -1.428534 13 1 0 -0.168479 -1.144774 -0.537310 14 1 0 -1.944293 -1.342050 1.066991 15 6 0 1.142834 2.421498 -0.869191 16 1 0 1.331543 2.458684 -1.937095 17 1 0 1.283836 3.368233 -0.362408 18 7 0 2.247232 0.247921 -0.846664 19 6 0 2.284018 1.422009 -0.211314 20 8 0 2.913118 1.852360 0.721573 21 16 0 3.272769 -0.912268 -0.439284 22 17 0 2.716490 -1.362788 1.565540 23 8 0 2.920455 -2.092280 -1.173439 24 8 0 4.649583 -0.514634 -0.366363 25 1 0 -1.589109 1.277786 -1.722071 26 6 0 -3.212703 0.171919 0.317318 27 8 0 -3.493284 1.348572 0.227852 28 6 0 -5.449076 -0.430663 -0.219395 29 1 0 -5.846432 0.195556 0.578060 30 1 0 -5.409862 0.162823 -1.131826 31 8 0 -4.093059 -0.812609 0.134440 32 6 0 -6.246783 -1.698715 -0.398685 33 1 0 -6.265781 -2.281756 0.521634 34 1 0 -7.273143 -1.446408 -0.665481 35 1 0 -5.827858 -2.314757 -1.193914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541221 0.000000 3 C 2.523973 1.466553 0.000000 4 C 2.951414 2.522700 1.470502 0.000000 5 C 2.520083 2.956724 2.521493 1.537515 0.000000 6 C 1.529513 2.565499 2.945158 2.557477 1.538101 7 H 2.148257 1.101145 2.035452 2.839112 3.395669 8 H 2.194446 1.088276 2.117981 3.438411 3.925930 9 H 1.089983 2.151768 2.881673 3.367786 2.801905 10 H 1.088372 2.149646 3.426908 3.929551 3.471606 11 H 3.926708 3.435817 2.118755 1.085954 2.185588 12 H 3.470538 3.946265 3.434770 2.155383 1.088347 13 H 2.793750 3.341678 2.850258 2.141303 1.089008 14 H 2.146843 3.486679 3.917205 3.472768 2.139160 15 C 3.732560 2.507650 1.428606 2.529941 3.735336 16 H 4.601625 3.442808 2.127988 2.693301 4.059616 17 H 4.105127 2.693535 2.126441 3.434554 4.614769 18 N 4.044740 3.679491 2.726207 3.018693 3.428293 19 C 3.832305 3.093792 2.348222 3.262366 3.947101 20 O 4.220677 3.500640 3.186562 4.315236 4.894697 21 S 4.936142 4.926012 4.213092 4.391586 4.373395 22 Cl 4.190774 4.668511 4.599808 4.977338 4.505489 23 O 5.450406 5.662004 4.855399 4.589374 4.297748 24 O 6.066034 5.878015 5.180228 5.571714 5.739664 25 H 3.377178 2.831593 2.032161 1.102273 2.164540 26 C 2.531796 3.171287 3.621168 3.115966 2.495189 27 O 2.909191 3.020413 3.553205 3.307799 3.236363 28 C 4.860050 5.484816 5.828840 5.054564 4.403802 29 H 4.932840 5.526455 6.101262 5.561979 5.005944 30 H 5.146597 5.489693 5.631596 4.775594 4.412946 31 O 3.635754 4.470823 4.817717 4.056432 3.146346 32 C 6.004424 6.806006 7.085726 6.164483 5.299355 33 H 6.042459 7.039825 7.467341 6.640544 5.602639 34 H 6.918969 7.616263 7.898819 6.989388 6.256013 35 H 6.218851 7.011022 7.087600 5.995151 5.078034 6 7 8 9 10 6 C 0.000000 7 H 2.859018 0.000000 8 H 3.511272 1.765269 0.000000 9 H 2.138219 3.039879 2.467562 0.000000 10 H 2.169671 2.414098 2.532222 1.754349 0.000000 11 H 3.504488 3.810732 4.214526 4.164704 4.950416 12 H 2.176936 4.214023 4.960256 3.798874 4.310963 13 H 2.150733 4.043535 4.124686 2.635378 3.801206 14 H 1.088966 3.854920 4.310668 2.389684 2.539519 15 C 4.327796 3.068377 2.588870 3.844513 4.580551 16 H 4.935633 3.865921 3.650508 4.732099 5.508271 17 H 4.953656 3.105631 2.397983 4.260598 4.764946 18 N 4.362876 4.616389 3.863972 3.588121 5.063799 19 C 4.553434 4.022713 2.959852 3.464810 4.723954 20 O 5.233738 4.446487 2.986511 3.726764 4.927071 21 S 5.229303 5.952312 5.009030 4.188107 5.884081 22 Cl 4.748893 5.754989 4.619457 3.161377 4.878112 23 O 5.348915 6.617365 5.970120 4.764208 6.437376 24 O 6.546534 6.910076 5.742365 5.281313 6.949480 25 H 2.851485 2.705628 3.808167 4.054514 4.175096 26 C 1.515245 2.897084 4.171878 3.446930 2.729374 27 O 2.422240 2.344077 3.951244 3.970071 2.965232 28 C 3.715400 4.993376 6.466240 5.725092 4.834731 29 H 4.061382 4.915234 6.408968 5.863237 4.680684 30 H 4.014628 4.904614 6.503153 6.064969 5.258149 31 O 2.357034 4.227078 5.466390 4.395116 3.748696 32 C 4.723694 6.419595 7.797806 6.736531 5.985204 33 H 4.836537 6.738477 7.973003 6.683520 5.905806 34 H 5.695435 7.116812 8.597789 7.711962 6.843984 35 H 4.797283 6.730831 8.049277 6.861838 6.374792 11 12 13 14 15 11 H 0.000000 12 H 2.523394 0.000000 13 H 2.461780 1.756146 0.000000 14 H 4.297157 2.515915 2.401295 0.000000 15 C 2.620362 4.595299 3.814181 5.238649 0.000000 16 H 2.368463 4.736231 4.146609 5.848180 1.085087 17 H 3.646847 5.516749 4.744159 5.886490 1.083060 18 N 2.751363 4.213821 2.805522 4.874316 2.438163 19 C 3.250644 4.886109 3.565023 5.210825 1.653506 20 O 4.424733 5.899845 4.479268 5.823917 2.447112 21 S 4.104234 5.058234 3.450486 5.447138 3.979376 22 Cl 5.139429 5.324364 3.576669 4.687417 4.767088 23 O 4.166505 4.702480 3.293014 5.408155 4.860730 24 O 5.214897 6.452014 4.862100 6.798405 4.601195 25 H 1.761193 2.457045 3.048055 3.842989 3.082044 26 C 4.100767 2.676945 3.425109 2.112576 5.043720 27 O 4.314459 3.509741 4.225704 3.216050 4.883468 28 C 5.849309 4.023391 5.338139 3.843036 7.211819 29 H 6.457664 4.817625 5.939671 4.222556 7.476576 30 H 5.477301 3.967061 5.434644 4.371454 6.936022 31 O 4.897059 2.894587 3.995487 2.401491 6.235487 32 C 6.848336 4.710815 6.105067 4.559259 8.473722 33 H 7.379694 5.106505 6.292152 4.455976 8.884963 34 H 7.655226 5.650634 7.112220 5.604373 9.264495 35 H 6.536196 4.310471 5.816233 4.597818 8.433748 16 17 18 19 20 16 H 0.000000 17 H 1.819120 0.000000 18 N 2.629639 3.301361 0.000000 19 C 2.227156 2.193394 1.335480 0.000000 20 O 3.152384 2.475367 2.340299 1.204677 0.000000 21 S 4.168346 4.720641 1.601162 2.545280 3.019952 22 Cl 5.365648 5.305849 2.938250 3.331567 3.329883 23 O 4.880479 5.757907 2.456939 3.698779 4.376221 24 O 4.724109 5.138572 2.565827 3.061132 3.130747 25 H 3.157683 3.804270 4.067490 4.159844 5.154763 26 C 5.564337 5.558536 5.583146 5.661812 6.364982 27 O 5.403545 5.219992 5.943024 5.794435 6.445119 28 C 7.568065 7.732023 7.751587 7.951931 8.719169 29 H 7.935432 7.860731 8.218271 8.260237 8.916015 30 H 7.167006 7.461384 7.662874 7.850393 8.692619 31 O 6.664753 6.829152 6.502813 6.766105 7.518864 32 C 8.779618 9.076646 8.725729 9.085625 9.887816 33 H 9.286358 9.471042 8.985704 9.346344 10.068917 34 H 9.534536 9.823163 9.671666 9.988664 10.796560 35 H 8.636844 9.141334 8.479091 8.985069 9.871101 21 22 23 24 25 21 S 0.000000 22 Cl 2.128787 0.000000 23 O 1.433714 2.841790 0.000000 24 O 1.434938 2.861549 2.475928 0.000000 25 H 5.484499 6.026542 5.656369 6.631138 0.000000 26 C 6.618856 6.250498 6.705564 7.921762 2.831626 27 O 7.164910 6.906677 7.412094 8.374420 2.726370 28 C 8.737899 8.410192 8.586048 10.100077 4.480644 29 H 9.242407 8.759406 9.228232 10.562321 4.958490 30 H 8.776304 8.697176 8.630261 10.111247 4.023640 31 O 7.388810 6.980022 7.248275 8.762042 3.753152 32 C 9.552068 9.182118 9.208333 10.960560 5.683734 33 H 9.684151 9.089304 9.343239 11.093080 6.290931 34 H 10.561853 10.236075 10.226662 11.962820 6.391076 35 H 9.238931 9.029215 8.751166 10.663116 5.581425 26 27 28 29 30 26 C 0.000000 27 O 1.212948 0.000000 28 C 2.377505 2.681572 0.000000 29 H 2.646710 2.643747 1.089026 0.000000 30 H 2.632035 2.632109 1.089171 1.765043 0.000000 31 O 1.333329 2.244808 1.452537 2.070631 2.070958 32 C 3.635598 4.154547 1.508786 2.168542 2.168699 33 H 3.922187 4.577372 2.154687 2.513188 3.072865 34 H 4.480184 4.785112 2.134936 2.505583 2.505778 35 H 3.912341 4.570737 2.154756 3.072769 2.513361 31 32 33 34 35 31 O 0.000000 32 C 2.389127 0.000000 33 H 2.651232 1.089627 0.000000 34 H 3.339837 1.090071 1.766870 0.000000 35 H 2.651509 1.089676 1.770867 1.766953 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013456 0.518046 1.526875 2 6 0 -0.579600 1.846997 0.878015 3 6 0 -0.032102 1.701676 -0.474725 4 6 0 -0.685871 0.760542 -1.396263 5 6 0 -1.087325 -0.572533 -0.743808 6 6 0 -1.827429 -0.376025 0.590128 7 1 0 -1.483953 2.458611 0.734507 8 1 0 0.097701 2.410353 1.516950 9 1 0 -0.119541 -0.027790 1.828607 10 1 0 -1.575270 0.743822 2.431277 11 1 0 -0.084843 0.606041 -2.287437 12 1 0 -1.695791 -1.143022 -1.442958 13 1 0 -0.178819 -1.143580 -0.558173 14 1 0 -1.948350 -1.355103 1.051248 15 6 0 1.142324 2.422420 -0.851776 16 1 0 1.326568 2.472184 -1.919948 17 1 0 1.288492 3.362392 -0.333985 18 7 0 2.239933 0.245308 -0.860801 19 6 0 2.283155 1.411354 -0.211204 20 8 0 2.917608 1.828212 0.724181 21 16 0 3.263535 -0.922997 -0.472185 22 17 0 2.714440 -1.396471 1.529328 23 8 0 2.904348 -2.092766 -1.219286 24 8 0 4.641899 -0.530573 -0.400331 25 1 0 -1.596853 1.297807 -1.706846 26 6 0 -3.215172 0.171929 0.325775 27 8 0 -3.492414 1.350463 0.252023 28 6 0 -5.455720 -0.417036 -0.208636 29 1 0 -5.847671 0.200535 0.598184 30 1 0 -5.418544 0.187531 -1.113849 31 8 0 -4.099412 -0.807528 0.134597 32 6 0 -6.258193 -1.680295 -0.400076 33 1 0 -6.275086 -2.274578 0.513066 34 1 0 -7.284886 -1.421529 -0.659300 35 1 0 -5.844632 -2.287784 -1.204638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411271 0.1525597 0.1406490 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.8663223749 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.7894778289 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84446. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000092 0.000045 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21131148. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2634 2452. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2334 111. Error on total polarization charges = 0.01177 SCF Done: E(RB3LYP) = -1718.52171778 A.U. after 12 cycles NFock= 12 Conv=0.41D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24993329D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41039 LenP2D= 84446. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002395 -0.000005126 0.000000189 2 6 0.000001666 -0.000003252 0.000001621 3 6 -0.000024613 0.000011818 0.000010071 4 6 -0.000002895 0.000003317 0.000002183 5 6 -0.000000909 0.000000555 -0.000001407 6 6 0.000000378 -0.000002555 0.000000718 7 1 0.000001361 -0.000002488 0.000002355 8 1 -0.000000044 -0.000002558 0.000000310 9 1 0.000000297 0.000000538 -0.000003090 10 1 0.000001434 -0.000003563 -0.000001312 11 1 -0.000001722 0.000002622 0.000001802 12 1 0.000000842 0.000003846 0.000001761 13 1 -0.000000308 0.000002710 -0.000001358 14 1 0.000000390 0.000001368 -0.000002243 15 6 0.000000986 0.000007571 0.000003036 16 1 -0.000001973 0.000002511 0.000004035 17 1 -0.000000973 -0.000001227 0.000002426 18 7 0.000023841 0.000019014 0.000018102 19 6 0.000031993 0.000006114 0.000043391 20 8 -0.000040161 -0.000033391 -0.000062621 21 16 0.000038742 -0.000029985 -0.000030696 22 17 0.000008960 -0.000000556 -0.000032541 23 8 0.000023517 0.000065966 0.000033479 24 8 -0.000068657 -0.000024872 -0.000010994 25 1 0.000000822 -0.000001147 0.000001929 26 6 -0.000000108 0.000000500 0.000002607 27 8 0.000001252 -0.000008092 0.000006899 28 6 0.000000070 -0.000001658 0.000003460 29 1 0.000001040 -0.000003759 0.000000124 30 1 -0.000000183 -0.000001086 0.000003405 31 8 0.000000323 -0.000000181 0.000000482 32 6 0.000000554 -0.000002441 0.000000514 33 1 0.000000577 -0.000000898 -0.000001838 34 1 0.000001881 -0.000001468 0.000001654 35 1 -0.000000774 0.000001855 0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068657 RMS 0.000016369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00020 0.00038 0.00077 Eigenvalues --- 0.00125 0.00150 0.00209 0.00298 0.00366 Eigenvalues --- 0.00429 0.00581 0.00671 0.00830 0.01008 Eigenvalues --- 0.01151 0.01247 0.01840 0.02237 0.02389 Eigenvalues --- 0.02656 0.02948 0.03154 0.03653 0.04246 Eigenvalues --- 0.04492 0.04764 0.04850 0.05071 0.05200 Eigenvalues --- 0.05256 0.05547 0.05700 0.05770 0.05925 Eigenvalues --- 0.06290 0.06443 0.06581 0.06841 0.07632 Eigenvalues --- 0.08212 0.08414 0.08972 0.09896 0.10761 Eigenvalues --- 0.11071 0.11276 0.11506 0.12237 0.12460 Eigenvalues --- 0.13303 0.13615 0.14562 0.14886 0.15547 Eigenvalues --- 0.16225 0.17082 0.17689 0.18647 0.19634 Eigenvalues --- 0.24277 0.25700 0.26726 0.27342 0.29004 Eigenvalues --- 0.29519 0.31209 0.35674 0.37598 0.40489 Eigenvalues --- 0.43510 0.44217 0.46925 0.52218 0.56861 Eigenvalues --- 0.60575 0.61359 0.63629 0.66890 0.68829 Eigenvalues --- 0.74561 0.75002 0.76223 0.77691 0.77941 Eigenvalues --- 0.81922 0.84175 0.85505 0.86720 0.88048 Eigenvalues --- 0.88496 0.90233 0.90640 0.95570 0.99011 Eigenvalues --- 1.07185 1.53118 1.54989 1.61688 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 X22 1 0.27250 -0.26810 -0.25558 -0.24126 -0.23101 Z22 Y10 Z24 Z20 Y9 1 -0.22471 0.21914 0.21193 0.20694 0.20555 RFO step: Lambda0=9.711508751D-08 Lambda=-5.90380711D-08. Linear search not attempted -- option 19 set. Maximum step size ( 0.020) exceeded in Quadratic search. -- Step size scaled by 0.725 B after Tr= 0.000050 0.000314 0.000557 Rot= 1.000000 0.000149 0.000026 -0.000016 Ang= 0.02 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92240 0.00000 0.00000 0.00120 0.00107 -1.92134 Y1 1.02000 -0.00001 0.00000 -0.00296 -0.00185 1.01815 Z1 2.87898 0.00000 0.00000 -0.00066 -0.00051 2.87847 X2 -1.10504 0.00000 0.00000 0.00093 0.00078 -1.10426 Y2 3.51864 -0.00000 0.00000 -0.00217 -0.00140 3.51723 Z2 1.62547 0.00000 0.00000 0.00074 0.00019 1.62566 X3 -0.05852 -0.00002 0.00000 -0.00002 -0.00003 -0.05855 Y3 3.21583 0.00001 0.00000 -0.00050 -0.00046 3.21537 Z3 -0.92280 0.00001 0.00000 0.00020 -0.00020 -0.92300 X4 -1.28088 -0.00000 0.00000 -0.00064 -0.00049 -1.28138 Y4 1.41213 0.00000 0.00000 0.00072 0.00020 1.41233 Z4 -2.64747 0.00000 0.00000 -0.00057 -0.00050 -2.64797 X5 -2.03702 -0.00000 0.00000 -0.00076 -0.00060 -2.03762 Y5 -1.09402 0.00000 0.00000 -0.00000 -0.00017 -1.09419 Z5 -1.38681 -0.00000 0.00000 -0.00210 -0.00132 -1.38813 X6 -3.44766 0.00000 0.00000 0.00030 0.00031 -3.44734 Y6 -0.69608 -0.00000 0.00000 -0.00150 -0.00097 -0.69704 Z6 1.12317 0.00000 0.00000 -0.00127 -0.00069 1.12249 X7 -2.81642 0.00000 0.00000 0.00084 0.00067 -2.81574 Y7 4.66559 -0.00000 0.00000 -0.00193 -0.00131 4.66427 Z7 1.33272 0.00000 0.00000 0.00208 0.00109 1.33382 X8 0.16632 -0.00000 0.00000 0.00135 0.00110 0.16742 Y8 4.60206 -0.00000 0.00000 -0.00297 -0.00181 4.60025 Z8 2.82514 0.00000 0.00000 0.00103 0.00022 2.82536 X9 -0.23243 0.00000 0.00000 0.00135 0.00122 -0.23121 Y9 0.00097 0.00000 0.00000 -0.00351 -0.00217 -0.00121 Z9 3.46909 -0.00000 0.00000 -0.00208 -0.00154 3.46755 X10 -2.99279 0.00000 0.00000 0.00192 0.00169 -2.99110 Y10 1.46431 -0.00000 0.00000 -0.00402 -0.00244 1.46188 Z10 4.57809 -0.00000 0.00000 0.00007 0.00003 4.57812 X11 -0.13693 -0.00000 0.00000 -0.00112 -0.00088 -0.13781 Y11 1.10304 0.00000 0.00000 0.00168 0.00070 1.10374 Z11 -4.32293 0.00000 0.00000 -0.00108 -0.00086 -4.32379 X12 -3.17777 0.00000 0.00000 -0.00154 -0.00128 -3.17905 Y12 -2.19191 0.00000 0.00000 0.00124 0.00064 -2.19127 Z12 -2.69954 0.00000 0.00000 -0.00244 -0.00139 -2.70093 X13 -0.31838 -0.00000 0.00000 -0.00081 -0.00064 -0.31902 Y13 -2.16331 0.00000 0.00000 -0.00060 -0.00060 -2.16391 Z13 -1.01537 -0.00000 0.00000 -0.00359 -0.00240 -1.01777 X14 -3.67418 0.00000 0.00000 0.00035 0.00038 -3.67380 Y14 -2.53611 0.00000 0.00000 -0.00209 -0.00130 -2.53740 Z14 2.01632 -0.00000 0.00000 -0.00247 -0.00135 2.01497 X15 2.15964 0.00000 0.00000 -0.00029 -0.00031 2.15934 Y15 4.57597 0.00001 0.00000 0.00036 0.00025 4.57622 Z15 -1.64253 0.00000 0.00000 0.00024 -0.00045 -1.64298 X16 2.51625 -0.00000 0.00000 -0.00114 -0.00105 2.51520 Y16 4.64624 0.00000 0.00000 0.00146 0.00076 4.64700 Z16 -3.66058 0.00000 0.00000 0.00011 -0.00059 -3.66117 X17 2.42610 -0.00000 0.00000 -0.00103 -0.00114 2.42496 Y17 6.36504 -0.00000 0.00000 0.00027 0.00045 6.36549 Z17 -0.68485 0.00000 0.00000 0.00064 -0.00058 -0.68543 X18 4.24665 0.00002 0.00000 -0.00194 -0.00182 4.24484 Y18 0.46850 0.00002 0.00000 -0.00029 -0.00031 0.46819 Z18 -1.59996 0.00002 0.00000 0.00169 0.00233 -1.59764 X19 4.31617 0.00003 0.00000 0.00083 0.00082 4.31699 Y19 2.68721 0.00001 0.00000 0.00140 0.00173 2.68894 Z19 -0.39933 0.00004 0.00000 -0.00128 -0.00130 -0.40063 X20 5.50500 -0.00004 0.00000 0.00426 0.00413 5.50913 Y20 3.50045 -0.00003 0.00000 0.00281 0.00371 3.50416 Z20 1.36358 -0.00006 0.00000 -0.00424 -0.00444 1.35914 X21 6.18464 0.00004 0.00000 -0.00193 -0.00178 6.18285 Y21 -1.72394 -0.00003 0.00000 -0.00030 -0.00003 -1.72397 Z21 -0.83013 -0.00003 0.00000 0.00153 0.00292 -0.82721 X22 5.13342 0.00001 0.00000 0.00394 0.00392 5.13735 Y22 -2.57530 -0.00000 0.00000 0.00532 0.00668 -2.56861 Z22 2.95844 -0.00003 0.00000 0.00440 0.00599 2.96443 X23 5.51886 0.00002 0.00000 -0.00551 -0.00521 5.51365 Y23 -3.95384 0.00007 0.00000 -0.00181 -0.00198 -3.95581 Z23 -2.21748 0.00003 0.00000 0.00566 0.00768 -2.20980 X24 8.78644 -0.00007 0.00000 -0.00127 -0.00115 8.78529 Y24 -0.97252 -0.00002 0.00000 -0.00165 -0.00126 -0.97377 Z24 -0.69233 -0.00001 0.00000 -0.00385 -0.00255 -0.69487 X25 -3.00298 0.00000 0.00000 -0.00062 -0.00047 -3.00346 Y25 2.41467 -0.00000 0.00000 0.00142 0.00067 2.41533 Z25 -3.25424 0.00000 0.00000 0.00047 0.00015 -3.25409 X26 -6.07113 -0.00000 0.00000 0.00023 0.00024 -6.07089 Y26 0.32488 0.00000 0.00000 -0.00079 -0.00049 0.32439 Z26 0.59964 0.00000 0.00000 0.00043 0.00058 0.60022 X27 -6.60135 0.00000 0.00000 0.00030 0.00025 -6.60110 Y27 2.54843 -0.00001 0.00000 -0.00059 -0.00035 2.54808 Z27 0.43058 0.00001 0.00000 0.00291 0.00236 0.43294 X28 -10.29726 0.00000 0.00000 -0.00004 0.00005 -10.29721 Y28 -0.81384 -0.00000 0.00000 0.00043 0.00028 -0.81355 Z28 -0.41460 0.00000 0.00000 0.00017 0.00043 -0.41417 X29 -11.04816 0.00000 0.00000 0.00032 0.00030 -11.04785 Y29 0.36955 -0.00000 0.00000 -0.00112 -0.00083 0.36872 Z29 1.09238 0.00000 0.00000 0.00156 0.00143 1.09380 X30 -10.22316 -0.00000 0.00000 -0.00039 -0.00024 -10.22340 Y30 0.30769 -0.00000 0.00000 0.00220 0.00155 0.30924 Z30 -2.13884 0.00000 0.00000 0.00131 0.00124 -2.13760 X31 -7.73476 0.00000 0.00000 0.00008 0.00016 -7.73460 Y31 -1.53561 -0.00000 0.00000 -0.00035 -0.00021 -1.53582 Z31 0.25406 0.00000 0.00000 -0.00115 -0.00054 0.25352 X32 -11.80471 0.00000 0.00000 -0.00019 0.00001 -11.80470 Y32 -3.21011 -0.00000 0.00000 0.00082 0.00053 -3.20958 Z32 -0.75341 0.00000 0.00000 -0.00198 -0.00108 -0.75449 X33 -11.84061 0.00000 0.00000 0.00018 0.00032 -11.84029 Y33 -4.31189 -0.00000 0.00000 -0.00098 -0.00075 -4.31265 Z33 0.98575 -0.00000 0.00000 -0.00311 -0.00189 0.98386 X34 -13.74425 0.00000 0.00000 -0.00029 -0.00008 -13.74433 Y34 -2.73331 -0.00000 0.00000 0.00139 0.00089 -2.73243 Z34 -1.25758 0.00000 0.00000 -0.00105 -0.00039 -1.25797 X35 -11.01306 -0.00000 0.00000 -0.00055 -0.00024 -11.01330 Y35 -4.37426 0.00000 0.00000 0.00236 0.00164 -4.37262 Z35 -2.25617 0.00000 0.00000 -0.00336 -0.00207 -2.25824 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.007682 0.000060 NO RMS Displacement 0.001845 0.000040 NO Predicted change in Energy= 1.323915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016727 0.538783 1.523221 2 6 0 -0.584351 1.861240 0.860262 3 6 0 -0.030981 1.701502 -0.488430 4 6 0 -0.678075 0.747375 -1.401246 5 6 0 -1.078260 -0.579019 -0.734567 6 6 0 -1.824256 -0.368860 0.593994 7 1 0 -1.490027 2.468228 0.705825 8 1 0 0.088593 2.434346 1.495118 9 1 0 -0.122353 -0.000639 1.834950 10 1 0 -1.582821 0.773591 2.422639 11 1 0 -0.072926 0.584075 -2.288052 12 1 0 -1.682281 -1.159569 -1.429271 13 1 0 -0.168816 -1.145089 -0.538582 14 1 0 -1.944093 -1.342736 1.066278 15 6 0 1.142672 2.421631 -0.869430 16 1 0 1.330988 2.459085 -1.937408 17 1 0 1.283231 3.368474 -0.362712 18 7 0 2.246270 0.247756 -0.845433 19 6 0 2.284451 1.422925 -0.212002 20 8 0 2.915304 1.854322 0.719225 21 16 0 3.271825 -0.912284 -0.437739 22 17 0 2.718566 -1.359252 1.568709 23 8 0 2.917696 -2.093326 -1.169374 24 8 0 4.648974 -0.515299 -0.367710 25 1 0 -1.589361 1.278138 -1.721989 26 6 0 -3.212575 0.171660 0.317623 27 8 0 -3.493154 1.348385 0.229100 28 6 0 -5.449048 -0.430513 -0.219169 29 1 0 -5.846272 0.195116 0.578814 30 1 0 -5.409990 0.163643 -1.131171 31 8 0 -4.092973 -0.812720 0.134154 32 6 0 -6.246779 -1.698435 -0.399257 33 1 0 -6.265613 -2.282155 0.520637 34 1 0 -7.273187 -1.445939 -0.665688 35 1 0 -5.827987 -2.313889 -1.195010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541219 0.000000 3 C 2.523954 1.466527 0.000000 4 C 2.951390 2.522676 1.470483 0.000000 5 C 2.520094 2.956736 2.521537 1.537508 0.000000 6 C 1.529504 2.565465 2.945144 2.557478 1.538099 7 H 2.148233 1.101152 2.035418 2.839076 3.395584 8 H 2.194465 1.088277 2.117976 3.438397 3.925991 9 H 1.089980 2.151756 2.881618 3.367687 2.801909 10 H 1.088371 2.149639 3.426886 3.929549 3.471611 11 H 3.926654 3.435780 2.118736 1.085955 2.185589 12 H 3.470529 3.946226 3.434777 2.155377 1.088345 13 H 2.793817 3.341773 2.850367 2.141251 1.089006 14 H 2.146839 3.486661 3.917205 3.472757 2.139153 15 C 3.732679 2.507683 1.428709 2.530035 3.735589 16 H 4.601660 3.442803 2.128011 2.693279 4.059726 17 H 4.105325 2.693562 2.126442 3.434448 4.614933 18 N 4.042570 3.677654 2.725198 3.018334 3.427586 19 C 3.832816 3.093847 2.348456 3.263009 3.948250 20 O 4.223496 3.502502 3.187849 4.316723 4.897265 21 S 4.933826 4.924158 4.212241 4.391414 4.372918 22 Cl 4.190110 4.667197 4.600005 4.979526 4.508850 23 O 5.445893 5.658829 4.853772 4.588345 4.295328 24 O 6.065218 5.877375 5.179841 5.571354 5.739324 25 H 3.377269 2.831620 2.032105 1.102283 2.164546 26 C 2.531796 3.171230 3.621142 3.116031 2.495180 27 O 2.909106 3.020352 3.553333 3.308158 3.236549 28 C 4.860136 5.484759 5.828673 5.054395 4.403575 29 H 4.933003 5.526572 6.101296 5.562004 5.005816 30 H 5.146581 5.489484 5.631328 4.775427 4.412792 31 O 3.635843 4.470763 4.817540 4.056215 3.146075 32 C 6.004541 6.805937 7.085454 6.164125 5.298973 33 H 6.042655 7.039873 7.467153 6.640201 5.602218 34 H 6.919085 7.616199 7.898566 6.989076 6.255671 35 H 6.218903 7.010818 7.087164 5.994620 5.077568 6 7 8 9 10 6 C 0.000000 7 H 2.858895 0.000000 8 H 3.511265 1.765269 0.000000 9 H 2.138232 3.039862 2.467617 0.000000 10 H 2.169662 2.414095 2.532198 1.754360 0.000000 11 H 3.504487 3.810710 4.214495 4.164550 4.950385 12 H 2.176919 4.213847 4.960269 3.798899 4.310941 13 H 2.150754 4.043539 4.124870 2.635447 3.801260 14 H 1.088966 3.854808 4.310691 2.389732 2.539502 15 C 4.327945 3.068339 2.588886 3.844651 4.580618 16 H 4.935669 3.865862 3.650533 4.732137 5.508283 17 H 4.953728 3.105346 2.398184 4.261021 4.765066 18 N 4.361347 4.614847 3.861985 3.585600 5.061496 19 C 4.554294 4.022655 2.959565 3.465436 4.724274 20 O 5.236569 4.447921 2.988099 3.730024 4.929780 21 S 5.227793 5.950700 5.006878 4.185290 5.881456 22 Cl 4.750598 5.753819 4.616661 3.160306 4.876489 23 O 5.345031 6.614542 5.966838 4.758907 6.432451 24 O 6.545916 6.909504 5.741742 5.280354 6.948565 25 H 2.851588 2.705636 3.808166 4.054528 4.175232 26 C 1.515246 2.896911 4.171804 3.446946 2.729379 27 O 2.422250 2.343893 3.951079 3.970003 2.965026 28 C 3.715393 4.993211 6.466193 5.725196 4.834948 29 H 4.061393 4.915286 6.409086 5.863399 4.680955 30 H 4.014628 4.904261 6.502915 6.064979 5.258216 31 O 2.357019 4.226908 5.466365 4.395225 3.748921 32 C 4.723667 6.419422 7.797787 6.736675 5.985526 33 H 4.836500 6.738446 7.973138 6.683740 5.906246 34 H 5.695414 7.116649 8.597761 7.712102 6.844293 35 H 4.797243 6.730506 8.049127 6.861928 6.375058 11 12 13 14 15 11 H 0.000000 12 H 2.523454 0.000000 13 H 2.461676 1.756164 0.000000 14 H 4.297138 2.515922 2.401302 0.000000 15 C 2.620454 4.595516 3.814571 5.238849 0.000000 16 H 2.368457 4.736311 4.146830 5.848259 1.085100 17 H 3.646776 5.516790 4.744641 5.886691 1.083066 18 N 2.751896 4.213661 2.804785 4.872725 2.438080 19 C 3.251289 4.887328 3.566492 5.211858 1.653265 20 O 4.425693 5.902318 4.482225 5.827123 2.447016 21 S 4.104888 5.058404 3.449982 5.445471 3.979276 22 Cl 5.142330 5.328716 3.580994 4.689680 4.766869 23 O 4.166981 4.700982 3.289925 5.403565 4.860608 24 O 5.214659 6.451882 4.861782 6.797757 4.601242 25 H 1.761171 2.456976 3.048020 3.843078 3.081953 26 C 4.100857 2.676866 3.425111 2.112563 5.043772 27 O 4.314879 3.509884 4.225869 3.215989 4.883595 28 C 5.849132 4.022984 5.337930 3.843076 7.211680 29 H 6.457688 4.817303 5.939548 4.222512 7.476638 30 H 5.477170 3.966809 5.434506 4.371545 6.935733 31 O 4.896825 2.894139 3.995254 2.401553 6.235397 32 C 6.847910 4.710197 6.104690 4.559323 8.473487 33 H 7.379254 5.105808 6.291725 4.455982 8.884851 34 H 7.654853 5.650071 7.111874 5.604427 9.264248 35 H 6.535569 4.309782 5.815773 4.597956 8.433341 16 17 18 19 20 16 H 0.000000 17 H 1.819048 0.000000 18 N 2.630613 3.301415 0.000000 19 C 2.227049 2.193243 1.335558 0.000000 20 O 3.151744 2.475258 2.340259 1.204683 0.000000 21 S 4.169171 4.720701 1.601146 2.545400 3.019897 22 Cl 5.366370 5.304900 2.938303 3.331651 3.329773 23 O 4.881799 5.757902 2.456912 3.698862 4.376155 24 O 4.724399 5.139255 2.565825 3.061360 3.130837 25 H 3.157448 3.803804 4.067198 4.160221 5.155921 26 C 5.564301 5.558304 5.581888 5.662460 6.367380 27 O 5.403680 5.219661 5.941969 5.794898 6.447056 28 C 7.567761 7.731525 7.750495 7.952502 8.721435 29 H 7.935363 7.860438 8.217085 8.260845 8.918402 30 H 7.166579 7.460608 7.662052 7.850802 8.694417 31 O 6.664490 6.828823 6.501554 6.766791 7.521394 32 C 8.779148 9.076120 8.724599 9.086244 9.890240 33 H 9.285994 9.470742 8.984362 9.347084 10.071699 34 H 9.534060 9.822558 9.670624 9.989227 10.798845 35 H 8.636166 9.140645 8.478081 8.985641 9.873369 21 22 23 24 25 21 S 0.000000 22 Cl 2.128782 0.000000 23 O 1.433722 2.841763 0.000000 24 O 1.434935 2.861547 2.475915 0.000000 25 H 5.484375 6.028495 5.655591 6.630784 0.000000 26 C 6.617624 6.251987 6.702353 7.921208 2.831808 27 O 7.163814 6.907338 7.409460 8.373992 2.726924 28 C 8.736904 8.412430 8.583136 10.099470 4.480529 29 H 9.241180 8.760845 9.224980 10.561760 4.958622 30 H 8.775670 8.699540 8.628193 10.110716 4.023478 31 O 7.387640 6.982386 7.244903 8.761390 3.753003 32 C 9.551091 9.185061 9.205249 10.959846 5.683411 33 H 9.682859 9.092067 9.339430 11.092301 6.290659 34 H 10.560967 10.238905 10.223839 11.962140 6.390794 35 H 9.238211 9.032887 8.748501 10.662367 5.580889 26 27 28 29 30 26 C 0.000000 27 O 1.212948 0.000000 28 C 2.377513 2.681593 0.000000 29 H 2.646721 2.643765 1.089025 0.000000 30 H 2.632053 2.632149 1.089172 1.765045 0.000000 31 O 1.333329 2.244809 1.452535 2.070631 2.070958 32 C 3.635597 4.154563 1.508786 2.168540 2.168698 33 H 3.922176 4.577372 2.154686 2.513186 3.072863 34 H 4.480190 4.785137 2.134937 2.505581 2.505780 35 H 3.912339 4.570753 2.154755 3.072767 2.513357 31 32 33 34 35 31 O 0.000000 32 C 2.389121 0.000000 33 H 2.651221 1.089627 0.000000 34 H 3.339832 1.090070 1.766869 0.000000 35 H 2.651502 1.089676 1.770867 1.766952 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012514 0.516051 1.526653 2 6 0 -0.578738 1.845538 0.878843 3 6 0 -0.032017 1.701424 -0.474312 4 6 0 -0.686413 0.761293 -1.396396 5 6 0 -1.087994 -0.572285 -0.745064 6 6 0 -1.827263 -0.376864 0.589493 7 1 0 -1.483076 2.457433 0.736392 8 1 0 0.098980 2.408189 1.517959 9 1 0 -0.118541 -0.030279 1.827305 10 1 0 -1.573744 0.741073 2.431604 11 1 0 -0.085833 0.607481 -2.287992 12 1 0 -1.697086 -1.141832 -1.444434 13 1 0 -0.179564 -1.143815 -0.560558 14 1 0 -1.948206 -1.356362 1.049715 15 6 0 1.142294 2.422567 -0.851349 16 1 0 1.325896 2.473198 -1.919604 17 1 0 1.288301 3.362320 -0.333104 18 7 0 2.238737 0.244962 -0.860447 19 6 0 2.283702 1.411719 -0.212087 20 8 0 2.920200 1.828983 0.721736 21 16 0 3.262254 -0.923600 -0.472446 22 17 0 2.716599 -1.394635 1.530576 23 8 0 2.900882 -2.093926 -1.217632 24 8 0 4.641022 -0.532064 -0.403595 25 1 0 -1.597367 1.299135 -1.706096 26 6 0 -3.215009 0.171724 0.326467 27 8 0 -3.492063 1.350407 0.254417 28 6 0 -5.455885 -0.416137 -0.207823 29 1 0 -5.847404 0.200429 0.599973 30 1 0 -5.418976 0.189619 -1.112252 31 8 0 -4.099506 -0.807315 0.134338 32 6 0 -6.258645 -1.679009 -0.400607 33 1 0 -6.275260 -2.274497 0.511755 34 1 0 -7.285401 -1.419733 -0.659065 35 1 0 -5.845515 -2.285500 -1.206142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411678 0.1525579 0.1406574 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.8797070897 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8028619778 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84444. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000004 -0.000093 0.000052 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21131148. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2620 1338. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1950 1431. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171791 A.U. after 12 cycles NFock= 12 Conv=0.42D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24940474D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84444. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001785 -0.000004714 0.000000275 2 6 0.000001670 -0.000002615 0.000002174 3 6 -0.000009234 0.000000340 0.000007537 4 6 -0.000001984 0.000003807 0.000002155 5 6 0.000000201 0.000000887 -0.000001075 6 6 0.000000530 -0.000002238 0.000000153 7 1 0.000000476 -0.000001693 0.000002168 8 1 -0.000000284 -0.000001871 0.000000800 9 1 -0.000000100 0.000000019 -0.000002538 10 1 0.000001495 -0.000003552 -0.000000959 11 1 -0.000001424 0.000002829 0.000001132 12 1 0.000000818 0.000002910 0.000001169 13 1 -0.000000447 0.000002253 -0.000001300 14 1 0.000000570 0.000000424 -0.000001886 15 6 0.000005310 0.000003376 0.000005841 16 1 -0.000001807 0.000002285 0.000003630 17 1 -0.000001269 -0.000000862 0.000002302 18 7 0.000008461 0.000027488 0.000020543 19 6 0.000026744 0.000009263 0.000038232 20 8 -0.000038193 -0.000032150 -0.000060458 21 16 0.000035521 -0.000030003 -0.000031171 22 17 0.000009274 -0.000000757 -0.000031378 23 8 0.000022543 0.000064684 0.000032261 24 8 -0.000064445 -0.000022991 -0.000010256 25 1 0.000000248 -0.000000179 0.000001871 26 6 -0.000000943 0.000000732 0.000002180 27 8 0.000001308 -0.000008528 0.000006946 28 6 -0.000000153 -0.000001643 0.000003316 29 1 0.000001061 -0.000003467 0.000000231 30 1 -0.000000159 -0.000001115 0.000003597 31 8 0.000000567 0.000000024 0.000000777 32 6 0.000000649 -0.000002625 0.000000758 33 1 0.000000549 -0.000000739 -0.000002005 34 1 0.000001431 -0.000001316 0.000001531 35 1 -0.000000767 0.000001737 0.000001446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064684 RMS 0.000015420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 19 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 3 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00020 0.00038 0.00077 Eigenvalues --- 0.00125 0.00150 0.00209 0.00298 0.00366 Eigenvalues --- 0.00429 0.00581 0.00671 0.00830 0.01008 Eigenvalues --- 0.01151 0.01247 0.01840 0.02237 0.02389 Eigenvalues --- 0.02656 0.02948 0.03154 0.03653 0.04246 Eigenvalues --- 0.04492 0.04764 0.04850 0.05071 0.05200 Eigenvalues --- 0.05256 0.05547 0.05700 0.05770 0.05925 Eigenvalues --- 0.06290 0.06443 0.06581 0.06841 0.07632 Eigenvalues --- 0.08212 0.08414 0.08972 0.09896 0.10761 Eigenvalues --- 0.11071 0.11276 0.11505 0.12238 0.12460 Eigenvalues --- 0.13303 0.13615 0.14562 0.14886 0.15547 Eigenvalues --- 0.16225 0.17082 0.17688 0.18647 0.19634 Eigenvalues --- 0.24276 0.25700 0.26726 0.27342 0.29004 Eigenvalues --- 0.29519 0.31209 0.35674 0.37598 0.40489 Eigenvalues --- 0.43510 0.44218 0.46925 0.52218 0.56861 Eigenvalues --- 0.60575 0.61359 0.63629 0.66890 0.68829 Eigenvalues --- 0.74561 0.75002 0.76223 0.77691 0.77941 Eigenvalues --- 0.81922 0.84175 0.85505 0.86720 0.88048 Eigenvalues --- 0.88496 0.90233 0.90640 0.95570 0.99011 Eigenvalues --- 1.07184 1.53118 1.54988 1.61689 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 X22 1 0.27179 -0.26822 -0.25602 -0.24036 -0.23111 Z22 Y10 Z24 Z20 Y9 1 -0.22474 0.21924 0.21177 0.20684 0.20580 RFO step: Lambda0=5.241334453D-09 Lambda=-3.49402355D-08. Linear search not attempted -- option 19 set. B after Tr= -0.000073 0.000032 0.000197 Rot= 1.000000 0.000051 0.000015 0.000003 Ang= 0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92134 0.00000 0.00000 0.00048 0.00033 -1.92100 Y1 1.01815 -0.00000 0.00000 -0.00088 -0.00054 1.01762 Z1 2.87847 0.00000 0.00000 -0.00054 -0.00050 2.87797 X2 -1.10426 0.00000 0.00000 0.00024 0.00015 -1.10412 Y2 3.51723 -0.00000 0.00000 -0.00046 -0.00025 3.51698 Z2 1.62566 0.00000 0.00000 0.00014 -0.00006 1.62560 X3 -0.05855 -0.00001 0.00000 0.00018 0.00015 -0.05839 Y3 3.21537 0.00000 0.00000 0.00026 0.00019 3.21557 Z3 -0.92300 0.00001 0.00000 0.00005 -0.00008 -0.92308 X4 -1.28138 -0.00000 0.00000 0.00005 0.00006 -1.28131 Y4 1.41233 0.00000 0.00000 0.00083 0.00059 1.41293 Z4 -2.64797 0.00000 0.00000 -0.00042 -0.00041 -2.64838 X5 -2.03762 0.00000 0.00000 0.00010 0.00006 -2.03756 Y5 -1.09419 0.00000 0.00000 0.00043 0.00033 -1.09386 Z5 -1.38813 -0.00000 0.00000 -0.00118 -0.00093 -1.38906 X6 -3.44734 0.00000 0.00000 0.00037 0.00026 -3.44709 Y6 -0.69704 -0.00000 0.00000 -0.00039 -0.00022 -0.69726 Z6 1.12249 0.00000 0.00000 -0.00090 -0.00074 1.12175 X7 -2.81574 0.00000 0.00000 0.00012 0.00004 -2.81570 Y7 4.66427 -0.00000 0.00000 -0.00055 -0.00036 4.66391 Z7 1.33382 0.00000 0.00000 0.00048 0.00012 1.33393 X8 0.16742 -0.00000 0.00000 0.00018 0.00005 0.16747 Y8 4.60025 -0.00000 0.00000 -0.00068 -0.00036 4.59989 Z8 2.82536 0.00000 0.00000 0.00040 0.00013 2.82549 X9 -0.23121 -0.00000 0.00000 0.00060 0.00042 -0.23079 Y9 -0.00121 0.00000 0.00000 -0.00096 -0.00057 -0.00178 Z9 3.46755 -0.00000 0.00000 -0.00105 -0.00086 3.46669 X10 -2.99110 0.00000 0.00000 0.00065 0.00045 -2.99065 Y10 1.46188 -0.00000 0.00000 -0.00145 -0.00092 1.46095 Z10 4.57812 -0.00000 0.00000 -0.00029 -0.00033 4.57779 X11 -0.13781 -0.00000 0.00000 -0.00009 -0.00003 -0.13784 Y11 1.10374 0.00000 0.00000 0.00134 0.00093 1.10467 Z11 -4.32379 0.00000 0.00000 -0.00061 -0.00053 -4.32432 X12 -3.17905 0.00000 0.00000 -0.00007 -0.00008 -3.17913 Y12 -2.19127 0.00000 0.00000 0.00091 0.00069 -2.19058 Z12 -2.70093 0.00000 0.00000 -0.00142 -0.00109 -2.70202 X13 -0.31902 -0.00000 0.00000 0.00013 0.00007 -0.31895 Y13 -2.16391 0.00000 0.00000 0.00029 0.00022 -2.16368 Z13 -1.01777 -0.00000 0.00000 -0.00173 -0.00132 -1.01910 X14 -3.67380 0.00000 0.00000 0.00054 0.00039 -3.67341 Y14 -2.53740 0.00000 0.00000 -0.00066 -0.00040 -2.53780 Z14 2.01497 -0.00000 0.00000 -0.00144 -0.00109 2.01388 X15 2.15934 0.00001 0.00000 0.00024 0.00025 2.15958 Y15 4.57622 0.00000 0.00000 0.00048 0.00033 4.57655 Z15 -1.64298 0.00001 0.00000 0.00041 0.00020 -1.64278 X16 2.51520 -0.00000 0.00000 0.00014 0.00021 2.51541 Y16 4.64700 0.00000 0.00000 0.00105 0.00069 4.64769 Z16 -3.66117 0.00000 0.00000 0.00041 0.00020 -3.66097 X17 2.42496 -0.00000 0.00000 0.00001 0.00000 2.42496 Y17 6.36549 -0.00000 0.00000 0.00033 0.00027 6.36576 Z17 -0.68543 0.00000 0.00000 0.00077 0.00038 -0.68505 X18 4.24484 0.00001 0.00000 -0.00078 -0.00080 4.24403 Y18 0.46819 0.00003 0.00000 0.00007 -0.00009 0.46810 Z18 -1.59764 0.00002 0.00000 0.00078 0.00106 -1.59658 X19 4.31699 0.00003 0.00000 0.00039 0.00035 4.31733 Y19 2.68894 0.00001 0.00000 0.00055 0.00051 2.68945 Z19 -0.40063 0.00004 0.00000 -0.00017 -0.00012 -0.40074 X20 5.50913 -0.00004 0.00000 0.00163 0.00154 5.51066 Y20 3.50416 -0.00003 0.00000 0.00078 0.00092 3.50508 Z20 1.35914 -0.00006 0.00000 -0.00119 -0.00119 1.35794 X21 6.18285 0.00004 0.00000 -0.00117 -0.00123 6.18162 Y21 -1.72397 -0.00003 0.00000 -0.00029 -0.00039 -1.72435 Z21 -0.82721 -0.00003 0.00000 0.00064 0.00120 -0.82601 X22 5.13735 0.00001 0.00000 0.00046 0.00029 5.13763 Y22 -2.56861 -0.00000 0.00000 0.00148 0.00179 -2.56683 Z22 2.96443 -0.00003 0.00000 0.00135 0.00196 2.96639 X23 5.51365 0.00002 0.00000 -0.00262 -0.00265 5.51099 Y23 -3.95581 0.00006 0.00000 -0.00052 -0.00076 -3.95657 Z23 -2.20980 0.00003 0.00000 0.00187 0.00264 -2.20716 X24 8.78529 -0.00006 0.00000 -0.00089 -0.00095 8.78433 Y24 -0.97377 -0.00002 0.00000 -0.00126 -0.00136 -0.97513 Z24 -0.69487 -0.00001 0.00000 -0.00094 -0.00039 -0.69526 X25 -3.00346 0.00000 0.00000 -0.00000 0.00004 -3.00342 Y25 2.41533 -0.00000 0.00000 0.00102 0.00074 2.41607 Z25 -3.25409 0.00000 0.00000 0.00004 -0.00010 -3.25419 X26 -6.07089 -0.00000 0.00000 0.00028 0.00019 -6.07070 Y26 0.32439 0.00000 0.00000 -0.00034 -0.00021 0.32418 Z26 0.60022 0.00000 0.00000 -0.00031 -0.00033 0.59989 X27 -6.60110 0.00000 0.00000 0.00024 0.00017 -6.60093 Y27 2.54808 -0.00001 0.00000 -0.00033 -0.00021 2.54787 Z27 0.43294 0.00001 0.00000 0.00007 -0.00020 0.43274 X28 -10.29721 -0.00000 0.00000 0.00011 0.00004 -10.29716 Y28 -0.81355 -0.00000 0.00000 -0.00025 -0.00020 -0.81375 Z28 -0.41417 0.00000 0.00000 0.00027 0.00024 -0.41393 X29 -11.04785 0.00000 0.00000 0.00034 0.00024 -11.04761 Y29 0.36872 -0.00000 0.00000 -0.00047 -0.00026 0.36846 Z29 1.09380 0.00000 0.00000 0.00055 0.00038 1.09418 X30 -10.22340 -0.00000 0.00000 -0.00019 -0.00020 -10.22360 Y30 0.30924 -0.00000 0.00000 -0.00002 -0.00015 0.30910 Z30 -2.13760 0.00000 0.00000 0.00041 0.00027 -2.13733 X31 -7.73460 0.00000 0.00000 0.00023 0.00014 -7.73446 Y31 -1.53582 0.00000 0.00000 -0.00030 -0.00019 -1.53601 Z31 0.25352 0.00000 0.00000 -0.00026 -0.00013 0.25338 X32 -11.80470 0.00000 0.00000 0.00009 0.00002 -11.80468 Y32 -3.20958 -0.00000 0.00000 -0.00023 -0.00020 -3.20977 Z32 -0.75449 0.00000 0.00000 0.00020 0.00038 -0.75411 X33 -11.84029 0.00000 0.00000 0.00041 0.00027 -11.84002 Y33 -4.31265 -0.00000 0.00000 -0.00046 -0.00025 -4.31290 Z33 0.98386 -0.00000 0.00000 0.00005 0.00034 0.98420 X34 -13.74433 0.00000 0.00000 0.00000 -0.00005 -13.74438 Y34 -2.73243 -0.00000 0.00000 -0.00020 -0.00021 -2.73264 Z34 -1.25797 0.00000 0.00000 0.00059 0.00066 -1.25731 X35 -11.01330 -0.00000 0.00000 -0.00014 -0.00017 -11.01347 Y35 -4.37262 0.00000 0.00000 -0.00000 -0.00013 -4.37275 Z35 -2.25824 0.00000 0.00000 -0.00008 0.00023 -2.25801 Item Value Threshold Converged? Maximum Force 0.000065 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.002653 0.000060 NO RMS Displacement 0.000688 0.000040 NO Predicted change in Energy= 3.515275D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016552 0.538500 1.522956 2 6 0 -0.584274 1.861108 0.860229 3 6 0 -0.030901 1.701604 -0.488475 4 6 0 -0.678042 0.747690 -1.401463 5 6 0 -1.078229 -0.578843 -0.735057 6 6 0 -1.824120 -0.368976 0.593604 7 1 0 -1.490006 2.468036 0.705888 8 1 0 0.088622 2.434155 1.495186 9 1 0 -0.122128 -0.000942 1.834494 10 1 0 -1.582583 0.773103 2.422464 11 1 0 -0.072939 0.584568 -2.288331 12 1 0 -1.682323 -1.159206 -1.429850 13 1 0 -0.168780 -1.144971 -0.539283 14 1 0 -1.943887 -1.342948 1.065702 15 6 0 1.142802 2.421805 -0.869322 16 1 0 1.331096 2.459450 -1.937300 17 1 0 1.283231 3.368617 -0.362511 18 7 0 2.245845 0.247709 -0.844873 19 6 0 2.284635 1.423195 -0.212064 20 8 0 2.916117 1.854808 0.718593 21 16 0 3.271174 -0.912488 -0.437103 22 17 0 2.718718 -1.358308 1.569747 23 8 0 2.916292 -2.093726 -1.167977 24 8 0 4.648470 -0.516016 -0.367914 25 1 0 -1.589340 1.278529 -1.722043 26 6 0 -3.212475 0.171549 0.317451 27 8 0 -3.493063 1.348275 0.228996 28 6 0 -5.449025 -0.430616 -0.219041 29 1 0 -5.846146 0.194980 0.579015 30 1 0 -5.410096 0.163566 -1.131028 31 8 0 -4.092900 -0.812822 0.134083 32 6 0 -6.246767 -1.698539 -0.399058 33 1 0 -6.265468 -2.282288 0.520817 34 1 0 -7.273214 -1.446049 -0.665338 35 1 0 -5.828078 -2.313959 -1.194887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541221 0.000000 3 C 2.523919 1.466514 0.000000 4 C 2.951368 2.522647 1.470474 0.000000 5 C 2.520095 2.956737 2.521535 1.537510 0.000000 6 C 1.529501 2.565460 2.945137 2.557485 1.538096 7 H 2.148224 1.101151 2.035412 2.838979 3.395490 8 H 2.194468 1.088274 2.117977 3.438389 3.926026 9 H 1.089976 2.151744 2.881522 3.367627 2.801909 10 H 1.088369 2.149641 3.426864 3.929537 3.471610 11 H 3.926631 3.435761 2.118732 1.085953 2.185587 12 H 3.470521 3.946197 3.434766 2.155374 1.088342 13 H 2.793854 3.341823 2.850366 2.141230 1.089002 14 H 2.146830 3.486652 3.917177 3.472756 2.139148 15 C 3.732645 2.507692 1.428745 2.530081 3.735625 16 H 4.601616 3.442794 2.128019 2.693304 4.059737 17 H 4.105308 2.693558 2.126439 3.434425 4.614946 18 N 4.041584 3.676955 2.724776 3.018093 3.427056 19 C 3.832860 3.093900 2.348536 3.263194 3.948485 20 O 4.224399 3.503261 3.188323 4.317214 4.898016 21 S 4.932726 4.923452 4.211866 4.391182 4.372344 22 Cl 4.189547 4.666669 4.599972 4.980089 4.509599 23 O 5.443986 5.657587 4.853061 4.587744 4.294005 24 O 6.064640 5.877130 5.179661 5.571078 5.738799 25 H 3.377240 2.831552 2.032097 1.102282 2.164534 26 C 2.531793 3.171224 3.621187 3.116080 2.495170 27 O 2.909154 3.020349 3.553332 3.308087 3.236450 28 C 4.860098 5.484763 5.828809 5.054582 4.403646 29 H 4.932951 5.526514 6.101354 5.562111 5.005859 30 H 5.146595 5.489564 5.631534 4.775633 4.412827 31 O 3.635788 4.470755 4.817650 4.056397 3.146172 32 C 6.004468 6.805933 7.085617 6.164378 5.299095 33 H 6.042537 7.039808 7.467254 6.640425 5.602356 34 H 6.919023 7.616204 7.898740 6.989324 6.255777 35 H 6.218841 7.010861 7.087386 5.994935 5.077711 6 7 8 9 10 6 C 0.000000 7 H 2.858825 0.000000 8 H 3.511264 1.765278 0.000000 9 H 2.138232 3.039851 2.467639 0.000000 10 H 2.169658 2.414126 2.532166 1.754361 0.000000 11 H 3.504487 3.810627 4.214508 4.164485 4.950370 12 H 2.176909 4.213697 4.960275 3.798911 4.310926 13 H 2.150756 4.043502 4.124981 2.635488 3.801289 14 H 1.088964 3.854747 4.310691 2.389734 2.539491 15 C 4.327960 3.068403 2.588889 3.844525 4.580589 16 H 4.935672 3.865894 3.650527 4.732000 5.508252 17 H 4.953725 3.105377 2.398197 4.260962 4.765047 18 N 4.360519 4.614248 3.861351 3.584429 5.060473 19 C 4.554432 4.022716 2.959598 3.465412 4.724271 20 O 5.237432 4.448610 2.988891 3.730949 4.930676 21 S 5.226833 5.950059 5.006236 4.183965 5.880246 22 Cl 4.750685 5.753304 4.615814 3.159578 4.875574 23 O 5.343167 6.613357 5.965723 4.756739 6.430384 24 O 6.545270 6.909305 5.741678 5.279631 6.947954 25 H 2.851599 2.705484 3.808096 4.054469 4.175218 26 C 1.515242 2.896832 4.171773 3.446944 2.729377 27 O 2.422243 2.343828 3.951055 3.970040 2.965141 28 C 3.715390 4.993146 6.466144 5.725160 4.834859 29 H 4.061397 4.915164 6.408958 5.863360 4.680865 30 H 4.014621 4.904279 6.502959 6.064981 5.258203 31 O 2.357015 4.226825 5.466314 4.395177 3.748804 32 C 4.723656 6.419348 7.797723 6.736601 5.985367 33 H 4.836489 6.738313 7.972997 6.683630 5.906021 34 H 5.695405 7.116587 8.597701 7.712037 6.844153 35 H 4.797222 6.730475 8.049126 6.861856 6.374905 11 12 13 14 15 11 H 0.000000 12 H 2.523461 0.000000 13 H 2.461638 1.756168 0.000000 14 H 4.297127 2.515940 2.401287 0.000000 15 C 2.620507 4.595559 3.814586 5.238829 0.000000 16 H 2.368486 4.736336 4.146798 5.848228 1.085104 17 H 3.646768 5.516785 4.744688 5.886674 1.083066 18 N 2.752055 4.213326 2.804167 4.871790 2.438031 19 C 3.251513 4.887592 3.566763 5.211971 1.653176 20 O 4.426010 5.903029 4.483026 5.828016 2.446959 21 S 4.105035 5.058018 3.449314 5.444316 3.979232 22 Cl 5.143236 5.329764 3.582061 4.689795 4.766740 23 O 4.167008 4.699911 3.288321 5.401327 4.860502 24 O 5.214498 6.451383 4.861157 6.796929 4.601294 25 H 1.761174 2.456944 3.047994 3.843094 3.082015 26 C 4.100899 2.676814 3.425099 2.112557 5.043860 27 O 4.314792 3.509702 4.225800 3.216007 4.883647 28 C 5.849346 4.023051 5.337963 3.843033 7.211889 29 H 6.457814 4.817341 5.939574 4.222524 7.476752 30 H 5.477393 3.966776 5.434504 4.371477 6.936037 31 O 4.897027 2.894261 3.995306 2.401500 6.235560 32 C 6.848217 4.710367 6.104755 4.559248 8.473731 33 H 7.379538 5.106038 6.291813 4.455931 8.885012 34 H 7.655159 5.650204 7.111928 5.604360 9.264514 35 H 6.535955 4.309982 5.815841 4.597833 8.433660 16 17 18 19 20 16 H 0.000000 17 H 1.819021 0.000000 18 N 2.630962 3.301419 0.000000 19 C 2.226993 2.193196 1.335559 0.000000 20 O 3.151453 2.475221 2.340184 1.204651 0.000000 21 S 4.169467 4.720735 1.601135 2.545450 3.019872 22 Cl 5.366577 5.304532 2.938245 3.331672 3.329796 23 O 4.882224 5.757851 2.456870 3.698850 4.376079 24 O 4.724546 5.139575 2.565809 3.061461 3.130871 25 H 3.157508 3.803743 4.067021 4.160366 5.156351 26 C 5.564390 5.558325 5.581223 5.662617 6.368196 27 O 5.403708 5.219641 5.941338 5.794993 6.447780 28 C 7.568021 7.731625 7.750020 7.952745 8.722266 29 H 7.935520 7.860437 8.216480 8.260988 8.919180 30 H 7.166927 7.460805 7.661749 7.851118 8.695242 31 O 6.664693 6.828897 6.500982 6.767019 7.522249 32 C 8.779470 9.076249 8.724167 9.086530 9.891101 33 H 9.286238 9.470790 8.983787 9.347298 10.072546 34 H 9.534409 9.822702 9.670239 9.989519 10.799694 35 H 8.636573 9.140856 8.477788 8.986011 9.874259 21 22 23 24 25 21 S 0.000000 22 Cl 2.128711 0.000000 23 O 1.433681 2.841655 0.000000 24 O 1.434894 2.861456 2.475825 0.000000 25 H 5.484179 6.028943 5.655069 6.630560 0.000000 26 C 6.616811 6.252020 6.700728 7.920665 2.831874 27 O 7.163074 6.907200 7.408018 8.373556 2.726826 28 C 8.736224 8.412632 8.581662 10.098953 4.480777 29 H 9.240373 8.760772 9.223365 10.561209 4.958764 30 H 8.775185 8.699879 8.627020 10.110338 4.023757 31 O 7.386865 6.982608 7.243262 8.760801 3.753234 32 C 9.550420 9.185416 9.203752 10.959266 5.683736 33 H 9.682019 9.092281 9.337681 11.091600 6.290947 34 H 10.560345 10.239238 10.222434 11.961603 6.391116 35 H 9.237681 9.033504 8.747184 10.661826 5.581287 26 27 28 29 30 26 C 0.000000 27 O 1.212946 0.000000 28 C 2.377515 2.681600 0.000000 29 H 2.646731 2.643785 1.089022 0.000000 30 H 2.632051 2.632151 1.089169 1.765042 0.000000 31 O 1.333326 2.244806 1.452533 2.070628 2.070953 32 C 3.635594 4.154566 1.508784 2.168534 2.168695 33 H 3.922173 4.577377 2.154682 2.513180 3.072858 34 H 4.480189 4.785146 2.134936 2.505577 2.505780 35 H 3.912326 4.570744 2.154748 3.072757 2.513349 31 32 33 34 35 31 O 0.000000 32 C 2.389117 0.000000 33 H 2.651215 1.089624 0.000000 34 H 3.339827 1.090068 1.766865 0.000000 35 H 2.651494 1.089673 1.770862 1.766949 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012097 0.515341 1.526468 2 6 0 -0.578398 1.845142 0.879246 3 6 0 -0.031807 1.701629 -0.474012 4 6 0 -0.686394 0.762023 -1.396482 5 6 0 -1.087999 -0.571858 -0.745782 6 6 0 -1.827027 -0.377079 0.588998 7 1 0 -1.482768 2.457072 0.737154 8 1 0 0.099365 2.407503 1.518564 9 1 0 -0.118081 -0.031149 1.826685 10 1 0 -1.573168 0.739924 2.431625 11 1 0 -0.085952 0.608617 -2.288239 12 1 0 -1.697264 -1.140972 -1.445348 13 1 0 -0.179582 -1.143552 -0.561740 14 1 0 -1.947918 -1.356799 1.048755 15 6 0 1.142562 2.422882 -0.850792 16 1 0 1.326048 2.474007 -1.919047 17 1 0 1.288546 3.362441 -0.332190 18 7 0 2.238319 0.244987 -0.860183 19 6 0 2.284023 1.411874 -0.212104 20 8 0 2.921260 1.829045 0.721214 21 16 0 3.261576 -0.923908 -0.472547 22 17 0 2.716887 -1.394361 1.530799 23 8 0 2.899313 -2.094196 -1.217283 24 8 0 4.640515 -0.532979 -0.404557 25 1 0 -1.597356 1.300087 -1.705775 26 6 0 -3.214800 0.171673 0.326481 27 8 0 -3.491797 1.350394 0.254874 28 6 0 -5.455836 -0.415891 -0.207473 29 1 0 -5.847139 0.200426 0.600614 30 1 0 -5.419104 0.190157 -1.111710 31 8 0 -4.099400 -0.807248 0.134247 32 6 0 -6.258702 -1.678659 -0.400484 33 1 0 -6.275134 -2.274445 0.511683 34 1 0 -7.285504 -1.419251 -0.658619 35 1 0 -5.845786 -2.284902 -1.206310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411480 0.1525712 0.1406681 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9169141368 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8400667004 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000048 -0.000027 0.000034 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 4.59D-15 for 2648 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2647 1818. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171800 A.U. after 11 cycles NFock= 11 Conv=0.42D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24925795D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001468 -0.000004217 0.000001048 2 6 0.000000412 -0.000002403 0.000003746 3 6 -0.000001898 -0.000000091 0.000004141 4 6 -0.000001594 0.000003300 0.000001734 5 6 -0.000000112 0.000001276 -0.000001200 6 6 0.000000800 -0.000002332 -0.000000163 7 1 -0.000000099 -0.000001103 0.000002499 8 1 0.000000063 -0.000001560 0.000001795 9 1 0.000000544 -0.000001416 -0.000000930 10 1 0.000001048 -0.000002984 0.000000455 11 1 -0.000001076 0.000002467 0.000000480 12 1 -0.000000029 0.000001542 -0.000000439 13 1 -0.000000057 0.000000933 -0.000001524 14 1 0.000000692 -0.000000994 -0.000001275 15 6 0.000000398 0.000002514 0.000004594 16 1 -0.000001354 0.000002283 0.000002017 17 1 -0.000000958 0.000000343 0.000002401 18 7 -0.000000188 0.000010952 0.000004058 19 6 0.000005913 0.000003919 0.000009875 20 8 -0.000009476 -0.000008249 -0.000015283 21 16 0.000009170 -0.000004204 -0.000015328 22 17 0.000005533 -0.000002734 -0.000015777 23 8 0.000005343 0.000020341 0.000001503 24 8 -0.000016134 -0.000002909 -0.000008453 25 1 -0.000000571 0.000001010 0.000001585 26 6 0.000000115 -0.000001879 0.000002416 27 8 -0.000000043 -0.000003340 0.000006572 28 6 0.000000149 -0.000001909 0.000003257 29 1 0.000000430 -0.000002002 0.000001762 30 1 -0.000000374 -0.000000080 0.000002136 31 8 0.000000572 -0.000002250 0.000001023 32 6 0.000000483 -0.000002182 0.000000761 33 1 0.000000640 -0.000001583 -0.000000504 34 1 0.000000369 -0.000000837 0.000001115 35 1 -0.000000180 0.000000376 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020341 RMS 0.000004752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 20 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00002 0.00020 0.00038 0.00077 Eigenvalues --- 0.00125 0.00150 0.00209 0.00298 0.00366 Eigenvalues --- 0.00429 0.00581 0.00671 0.00830 0.01008 Eigenvalues --- 0.01151 0.01247 0.01840 0.02237 0.02389 Eigenvalues --- 0.02656 0.02948 0.03154 0.03653 0.04246 Eigenvalues --- 0.04492 0.04764 0.04850 0.05071 0.05200 Eigenvalues --- 0.05256 0.05547 0.05700 0.05770 0.05925 Eigenvalues --- 0.06290 0.06443 0.06581 0.06841 0.07632 Eigenvalues --- 0.08212 0.08414 0.08972 0.09896 0.10761 Eigenvalues --- 0.11071 0.11276 0.11506 0.12238 0.12460 Eigenvalues --- 0.13303 0.13615 0.14562 0.14886 0.15547 Eigenvalues --- 0.16225 0.17082 0.17688 0.18647 0.19634 Eigenvalues --- 0.24276 0.25700 0.26726 0.27342 0.29004 Eigenvalues --- 0.29519 0.31209 0.35674 0.37598 0.40489 Eigenvalues --- 0.43510 0.44218 0.46925 0.52218 0.56861 Eigenvalues --- 0.60574 0.61359 0.63629 0.66890 0.68829 Eigenvalues --- 0.74561 0.75002 0.76223 0.77691 0.77941 Eigenvalues --- 0.81922 0.84175 0.85505 0.86720 0.88048 Eigenvalues --- 0.88496 0.90233 0.90640 0.95569 0.99011 Eigenvalues --- 1.07184 1.53118 1.54988 1.61689 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 X22 1 0.27144 -0.26816 -0.25621 -0.24012 -0.23172 Z22 Y10 Z24 Z20 Y9 1 -0.22490 0.21915 0.21217 0.20681 0.20590 RFO step: Lambda0=1.004885923D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= -0.000095 -0.000193 -0.000216 Rot= 1.000000 -0.000061 -0.000014 0.000014 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92100 0.00000 0.00000 -0.00026 -0.00024 -1.92124 Y1 1.01762 -0.00000 0.00000 0.00168 0.00119 1.01880 Z1 2.87797 0.00000 0.00000 0.00038 0.00034 2.87831 X2 -1.10412 0.00000 0.00000 -0.00042 -0.00037 -1.10449 Y2 3.51698 -0.00000 0.00000 0.00136 0.00100 3.51798 Z2 1.62560 0.00000 0.00000 -0.00039 -0.00015 1.62545 X3 -0.05839 -0.00000 0.00000 -0.00010 -0.00013 -0.05852 Y3 3.21557 -0.00000 0.00000 0.00050 0.00042 3.21599 Z3 -0.92308 0.00000 0.00000 -0.00017 0.00001 -0.92307 X4 -1.28131 -0.00000 0.00000 0.00005 -0.00008 -1.28139 Y4 1.41293 0.00000 0.00000 -0.00009 0.00008 1.41301 Z4 -2.64838 0.00000 0.00000 0.00029 0.00029 -2.64809 X5 -2.03756 -0.00000 0.00000 0.00032 0.00016 -2.03740 Y5 -1.09386 0.00000 0.00000 0.00022 0.00026 -1.09360 Z5 -1.38906 -0.00000 0.00000 0.00111 0.00082 -1.38824 X6 -3.44709 0.00000 0.00000 0.00007 -0.00001 -3.44710 Y6 -0.69726 -0.00000 0.00000 0.00092 0.00068 -0.69658 Z6 1.12175 -0.00000 0.00000 0.00085 0.00065 1.12240 X7 -2.81570 -0.00000 0.00000 -0.00051 -0.00044 -2.81614 Y7 4.66391 -0.00000 0.00000 0.00107 0.00079 4.66470 Z7 1.33393 0.00000 0.00000 -0.00091 -0.00047 1.33346 X8 0.16747 0.00000 0.00000 -0.00061 -0.00049 0.16698 Y8 4.59989 -0.00000 0.00000 0.00185 0.00130 4.60119 Z8 2.82549 0.00000 0.00000 -0.00064 -0.00030 2.82519 X9 -0.23079 0.00000 0.00000 -0.00019 -0.00019 -0.23097 Y9 -0.00178 -0.00000 0.00000 0.00206 0.00144 -0.00034 Z9 3.46669 -0.00000 0.00000 0.00084 0.00063 3.46732 X10 -2.99065 0.00000 0.00000 -0.00042 -0.00035 -2.99099 Y10 1.46095 -0.00000 0.00000 0.00213 0.00146 1.46241 Z10 4.57779 0.00000 0.00000 0.00015 0.00020 4.57799 X11 -0.13784 -0.00000 0.00000 0.00015 -0.00004 -0.13788 Y11 1.10467 0.00000 0.00000 -0.00054 -0.00020 1.10448 Z11 -4.32432 0.00000 0.00000 0.00044 0.00037 -4.32395 X12 -3.17913 -0.00000 0.00000 0.00059 0.00036 -3.17877 Y12 -2.19058 0.00000 0.00000 -0.00039 -0.00016 -2.19075 Z12 -2.70202 -0.00000 0.00000 0.00140 0.00101 -2.70102 X13 -0.31895 -0.00000 0.00000 0.00043 0.00024 -0.31870 Y13 -2.16368 0.00000 0.00000 0.00058 0.00052 -2.16316 Z13 -1.01910 -0.00000 0.00000 0.00164 0.00117 -1.01793 X14 -3.67341 0.00000 0.00000 0.00022 0.00011 -3.67331 Y14 -2.53780 -0.00000 0.00000 0.00119 0.00085 -2.53695 Z14 2.01388 -0.00000 0.00000 0.00145 0.00103 2.01492 X15 2.15958 0.00000 0.00000 0.00012 0.00011 2.15970 Y15 4.57655 0.00000 0.00000 -0.00012 -0.00017 4.57638 Z15 -1.64278 0.00000 0.00000 -0.00029 -0.00000 -1.64278 X16 2.51541 -0.00000 0.00000 0.00047 0.00040 2.51581 Y16 4.64769 0.00000 0.00000 -0.00070 -0.00051 4.64718 Z16 -3.66097 0.00000 0.00000 -0.00023 0.00005 -3.66091 X17 2.42496 -0.00000 0.00000 0.00067 0.00074 2.42569 Y17 6.36576 0.00000 0.00000 -0.00009 -0.00027 6.36549 Z17 -0.68505 0.00000 0.00000 -0.00050 -0.00001 -0.68505 X18 4.24403 -0.00000 0.00000 0.00067 0.00055 4.24458 Y18 0.46810 0.00001 0.00000 -0.00001 -0.00013 0.46797 Z18 -1.59658 0.00000 0.00000 -0.00081 -0.00109 -1.59767 X19 4.31733 0.00001 0.00000 -0.00041 -0.00044 4.31690 Y19 2.68945 0.00000 0.00000 -0.00075 -0.00102 2.68843 Z19 -0.40074 0.00001 0.00000 0.00037 0.00037 -0.40038 X20 5.51066 -0.00001 0.00000 -0.00182 -0.00177 5.50889 Y20 3.50508 -0.00001 0.00000 -0.00136 -0.00188 3.50320 Z20 1.35794 -0.00002 0.00000 0.00153 0.00159 1.35953 X21 6.18162 0.00001 0.00000 0.00044 0.00027 6.18190 Y21 -1.72435 -0.00000 0.00000 -0.00017 -0.00044 -1.72479 Z21 -0.82601 -0.00002 0.00000 -0.00064 -0.00125 -0.82725 X22 5.13763 0.00001 0.00000 -0.00201 -0.00209 5.13554 Y22 -2.56683 -0.00000 0.00000 -0.00214 -0.00285 -2.56968 Z22 2.96639 -0.00002 0.00000 -0.00187 -0.00255 2.96384 X23 5.51099 0.00001 0.00000 0.00168 0.00141 5.51241 Y23 -3.95657 0.00002 0.00000 0.00049 0.00041 -3.95615 Z23 -2.20716 0.00000 0.00000 -0.00217 -0.00303 -2.21018 X24 8.78433 -0.00002 0.00000 0.00020 0.00006 8.78439 Y24 -0.97513 -0.00000 0.00000 0.00006 -0.00030 -0.97543 Z24 -0.69526 -0.00001 0.00000 0.00150 0.00091 -0.69435 X25 -3.00342 -0.00000 0.00000 -0.00005 -0.00017 -3.00359 Y25 2.41607 0.00000 0.00000 -0.00052 -0.00022 2.41585 Z25 -3.25419 0.00000 0.00000 -0.00006 0.00010 -3.25409 X26 -6.07070 0.00000 0.00000 -0.00002 -0.00008 -6.07078 Y26 0.32418 -0.00000 0.00000 0.00042 0.00033 0.32451 Z26 0.59989 0.00000 0.00000 0.00031 0.00031 0.60021 X27 -6.60093 -0.00000 0.00000 -0.00035 -0.00036 -6.60130 Y27 2.54787 -0.00000 0.00000 0.00030 0.00024 2.54811 Z27 0.43274 0.00001 0.00000 -0.00011 0.00018 0.43292 X28 -10.29716 0.00000 0.00000 0.00031 0.00018 -10.29698 Y28 -0.81375 -0.00000 0.00000 -0.00042 -0.00027 -0.81401 Z28 -0.41393 0.00000 0.00000 -0.00008 -0.00010 -0.41403 X29 -11.04761 0.00000 0.00000 -0.00008 -0.00014 -11.04775 Y29 0.36846 -0.00000 0.00000 -0.00033 -0.00034 0.36812 Z29 1.09418 0.00000 0.00000 -0.00035 -0.00020 1.09398 X30 -10.22360 -0.00000 0.00000 0.00037 0.00022 -10.22338 Y30 0.30910 -0.00000 0.00000 -0.00065 -0.00029 0.30881 Z30 -2.13733 0.00000 0.00000 -0.00022 -0.00011 -2.13744 X31 -7.73446 0.00000 0.00000 0.00033 0.00020 -7.73426 Y31 -1.53601 -0.00000 0.00000 0.00009 0.00009 -1.53592 Z31 0.25338 0.00000 0.00000 0.00037 0.00019 0.25357 X32 -11.80468 0.00000 0.00000 0.00074 0.00053 -11.80415 Y32 -3.20977 -0.00000 0.00000 -0.00070 -0.00047 -3.21024 Z32 -0.75411 0.00000 0.00000 0.00006 -0.00022 -0.75433 X33 -11.84002 0.00000 0.00000 0.00069 0.00050 -11.83952 Y33 -4.31290 -0.00000 0.00000 -0.00047 -0.00045 -4.31335 Z33 0.98420 -0.00000 0.00000 0.00020 -0.00021 0.98399 X34 -13.74438 0.00000 0.00000 0.00073 0.00052 -13.74386 Y34 -2.73264 -0.00000 0.00000 -0.00108 -0.00073 -2.73336 Z34 -1.25731 0.00000 0.00000 -0.00026 -0.00042 -1.25772 X35 -11.01347 -0.00000 0.00000 0.00111 0.00083 -11.01264 Y35 -4.37275 0.00000 0.00000 -0.00078 -0.00038 -4.37313 Z35 -2.25801 -0.00000 0.00000 0.00032 -0.00012 -2.25813 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000005 0.000010 YES Maximum Displacement 0.003026 0.000060 NO RMS Displacement 0.000802 0.000040 NO Predicted change in Energy=-4.116822D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016678 0.539127 1.523136 2 6 0 -0.584470 1.861636 0.860152 3 6 0 -0.030969 1.701826 -0.488470 4 6 0 -0.678084 0.747731 -1.401310 5 6 0 -1.078145 -0.578706 -0.734624 6 6 0 -1.824127 -0.368615 0.593947 7 1 0 -1.490237 2.468456 0.705639 8 1 0 0.088360 2.434845 1.495028 9 1 0 -0.122226 -0.000178 1.834826 10 1 0 -1.582766 0.773874 2.422569 11 1 0 -0.072961 0.584464 -2.288136 12 1 0 -1.682134 -1.159293 -1.429316 13 1 0 -0.168651 -1.144694 -0.538667 14 1 0 -1.943831 -1.342496 1.066248 15 6 0 1.142861 2.421714 -0.869322 16 1 0 1.331307 2.459180 -1.937272 17 1 0 1.283621 3.368473 -0.362514 18 7 0 2.246134 0.247640 -0.845450 19 6 0 2.284405 1.422658 -0.211871 20 8 0 2.915179 1.853815 0.719432 21 16 0 3.271319 -0.912719 -0.437763 22 17 0 2.717611 -1.359814 1.568396 23 8 0 2.917040 -2.093506 -1.169578 24 8 0 4.648501 -0.516176 -0.367432 25 1 0 -1.589429 1.278410 -1.721988 26 6 0 -3.212520 0.171722 0.317615 27 8 0 -3.493256 1.348404 0.229091 28 6 0 -5.448929 -0.430757 -0.219093 29 1 0 -5.846217 0.194800 0.578908 30 1 0 -5.409981 0.163414 -1.131085 31 8 0 -4.092793 -0.812775 0.134184 32 6 0 -6.246487 -1.698787 -0.399172 33 1 0 -6.265205 -2.282525 0.520708 34 1 0 -7.272938 -1.446434 -0.665558 35 1 0 -5.827639 -2.314162 -1.194950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541227 0.000000 3 C 2.523895 1.466521 0.000000 4 C 2.951364 2.522650 1.470487 0.000000 5 C 2.520081 2.956738 2.521507 1.537516 0.000000 6 C 1.529498 2.565470 2.945126 2.557478 1.538092 7 H 2.148224 1.101144 2.035455 2.838964 3.395493 8 H 2.194458 1.088272 2.117975 3.438396 3.926012 9 H 1.089975 2.151746 2.881467 3.367629 2.801883 10 H 1.088366 2.149644 3.426852 3.929528 3.471597 11 H 3.926634 3.435773 2.118741 1.085951 2.185580 12 H 3.470510 3.946207 3.434755 2.155376 1.088339 13 H 2.793821 3.341799 2.850291 2.141250 1.089000 14 H 2.146827 3.486660 3.917152 3.472752 2.139141 15 C 3.732506 2.507677 1.428694 2.530034 3.735443 16 H 4.601528 3.442796 2.128006 2.693318 4.059627 17 H 4.105149 2.693554 2.126434 3.434482 4.614827 18 N 4.042414 3.677823 2.725306 3.018298 3.427238 19 C 3.832496 3.093926 2.348489 3.262917 3.947843 20 O 4.223013 3.502486 3.187776 4.316539 4.896741 21 S 4.933549 4.924301 4.212307 4.391276 4.372359 22 Cl 4.189623 4.667236 4.599895 4.979121 4.507970 23 O 5.445696 5.658933 4.853784 4.588163 4.294799 24 O 6.064831 5.877495 5.179926 5.571254 5.738747 25 H 3.377190 2.831527 2.032153 1.102272 2.164528 26 C 2.531795 3.171246 3.621223 3.116065 2.495177 27 O 2.909109 3.020377 3.553481 3.308203 3.236551 28 C 4.860132 5.484778 5.828787 5.054447 4.403568 29 H 4.933009 5.526611 6.101437 5.562068 5.005816 30 H 5.146568 5.489494 5.631468 4.775490 4.412792 31 O 3.635837 4.470776 4.817606 4.056250 3.146064 32 C 6.004534 6.805949 7.085535 6.164159 5.298950 33 H 6.042651 7.039890 7.467208 6.640221 5.602183 34 H 6.919077 7.616215 7.898672 6.989120 6.255653 35 H 6.218890 7.010817 7.087218 5.994639 5.077539 6 7 8 9 10 6 C 0.000000 7 H 2.858833 0.000000 8 H 3.511260 1.765286 0.000000 9 H 2.138222 3.039847 2.467620 0.000000 10 H 2.169653 2.414129 2.532158 1.754359 0.000000 11 H 3.504475 3.810615 4.214531 4.164499 4.950367 12 H 2.176908 4.213718 4.960269 3.798880 4.310920 13 H 2.150747 4.043481 4.124933 2.635439 3.801255 14 H 1.088963 3.854755 4.310680 2.389723 2.539488 15 C 4.327830 3.068533 2.588880 3.844272 4.580499 16 H 4.935611 3.866028 3.650506 4.731800 5.508203 17 H 4.953659 3.105683 2.398076 4.260577 4.764956 18 N 4.361039 4.615015 3.862343 3.585307 5.061359 19 C 4.553903 4.022864 2.959838 3.464867 4.724003 20 O 5.236026 4.448108 2.988319 3.729239 4.929347 21 S 5.227241 5.950809 5.007304 4.184918 5.881177 22 Cl 4.749675 5.753780 4.617118 3.159789 4.876010 23 O 5.344523 6.614531 5.967203 4.758739 6.432234 24 O 6.545299 6.909675 5.742140 5.279776 6.948167 25 H 2.851549 2.705443 3.808085 4.054430 4.175159 26 C 1.515242 2.896862 4.171791 3.446940 2.729380 27 O 2.422244 2.343864 3.951066 3.970000 2.965030 28 C 3.715384 4.993176 6.466178 5.725185 4.834948 29 H 4.061388 4.915296 6.409079 5.863397 4.680965 30 H 4.014616 4.904199 6.502894 6.064961 5.258203 31 O 2.357012 4.226858 5.466349 4.395213 3.748919 32 C 4.723654 6.419379 7.797769 6.736660 5.985530 33 H 4.836486 6.738423 7.973123 6.683727 5.906259 34 H 5.695401 7.116613 8.597743 7.712086 6.844294 35 H 4.797230 6.730433 8.049105 6.861909 6.375057 11 12 13 14 15 11 H 0.000000 12 H 2.523430 0.000000 13 H 2.461664 1.756161 0.000000 14 H 4.297118 2.515927 2.401279 0.000000 15 C 2.620448 4.595411 3.814272 5.238643 0.000000 16 H 2.368467 4.736264 4.146551 5.848111 1.085096 17 H 3.646785 5.516741 4.744344 5.886513 1.083061 18 N 2.751908 4.213271 2.804265 4.872262 2.438109 19 C 3.251249 4.886929 3.565890 5.211299 1.653323 20 O 4.425574 5.901799 4.481504 5.826377 2.446990 21 S 4.104832 5.057734 3.449259 5.444681 3.979324 22 Cl 5.142018 5.327687 3.580014 4.688443 4.766787 23 O 4.166870 4.700278 3.289343 5.402869 4.860563 24 O 5.214664 6.451212 4.860999 6.796844 4.601370 25 H 1.761181 2.456959 3.047999 3.843047 3.082141 26 C 4.100869 2.676836 3.425100 2.112552 5.043871 27 O 4.314911 3.509846 4.225871 3.215974 4.883860 28 C 5.849157 4.022952 5.337899 3.843055 7.211871 29 H 6.457729 4.817274 5.939527 4.222487 7.476880 30 H 5.477211 3.966780 5.434487 4.371525 6.936006 31 O 4.896832 2.894112 3.995221 2.401538 6.235465 32 C 6.847908 4.710156 6.104635 4.559303 8.473609 33 H 7.379236 5.105760 6.291654 4.455956 8.884903 34 H 7.654866 5.650033 7.111825 5.604403 9.264436 35 H 6.535549 4.309740 5.815712 4.597946 8.433412 16 17 18 19 20 16 H 0.000000 17 H 1.819052 0.000000 18 N 2.630569 3.301402 0.000000 19 C 2.227057 2.193276 1.335497 0.000000 20 O 3.151698 2.475233 2.340144 1.204616 0.000000 21 S 4.169158 4.720722 1.601140 2.545391 3.019876 22 Cl 5.366215 5.304851 2.938172 3.331541 3.329742 23 O 4.881686 5.757832 2.456856 3.698762 4.376038 24 O 4.724502 5.139352 2.565791 3.061409 3.130900 25 H 3.157730 3.804070 4.067229 4.160270 5.155882 26 C 5.564472 5.558514 5.581701 5.662277 6.367071 27 O 5.404013 5.220079 5.941962 5.794939 6.447008 28 C 7.568056 7.731878 7.750261 7.952336 8.721147 29 H 7.935706 7.860856 8.216918 8.260749 8.918192 30 H 7.166969 7.461060 7.661905 7.850747 8.694260 31 O 6.664644 6.829009 6.501243 6.766503 7.520963 32 C 8.779374 9.076397 8.724240 9.085957 9.889812 33 H 9.286142 9.470937 8.983932 9.346705 10.071160 34 H 9.534365 9.822926 9.670315 9.989010 10.798499 35 H 8.636339 9.140859 8.477664 8.985294 9.872880 21 22 23 24 25 21 S 0.000000 22 Cl 2.128653 0.000000 23 O 1.433640 2.841580 0.000000 24 O 1.434860 2.861380 2.475756 0.000000 25 H 5.484264 6.028055 5.655372 6.630772 0.000000 26 C 6.617158 6.251120 6.701828 7.920741 2.831813 27 O 7.163578 6.906739 7.409110 8.373811 2.726933 28 C 8.736293 8.411339 8.582399 10.098881 4.480590 29 H 9.240654 8.759855 9.224328 10.561258 4.958688 30 H 8.775177 8.698573 8.627540 10.110296 4.023556 31 O 7.386966 6.981248 7.244158 8.760697 3.753034 32 C 9.550289 9.183751 9.204322 10.959030 5.683462 33 H 9.681959 9.090657 9.338438 11.091338 6.290694 34 H 10.560213 10.237633 10.222935 11.961396 6.390861 35 H 9.237338 9.031509 8.747499 10.661475 5.580929 26 27 28 29 30 26 C 0.000000 27 O 1.212943 0.000000 28 C 2.377511 2.681593 0.000000 29 H 2.646728 2.643786 1.089021 0.000000 30 H 2.632041 2.632132 1.089168 1.765039 0.000000 31 O 1.333327 2.244804 1.452531 2.070624 2.070950 32 C 3.635594 4.154560 1.508783 2.168532 2.168694 33 H 3.922176 4.577379 2.154683 2.513182 3.072857 34 H 4.480185 4.785135 2.134934 2.505570 2.505780 35 H 3.912329 4.570736 2.154746 3.072753 2.513345 31 32 33 34 35 31 O 0.000000 32 C 2.389118 0.000000 33 H 2.651215 1.089623 0.000000 34 H 3.339826 1.090067 1.766862 0.000000 35 H 2.651500 1.089671 1.770860 1.766946 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012335 0.516561 1.526553 2 6 0 -0.578763 1.846086 0.878666 3 6 0 -0.031882 1.701855 -0.474406 4 6 0 -0.686250 0.761690 -1.396481 5 6 0 -1.087673 -0.571916 -0.745088 6 6 0 -1.826957 -0.376526 0.589457 7 1 0 -1.483212 2.457775 0.736092 8 1 0 0.098811 2.408893 1.517788 9 1 0 -0.118270 -0.029607 1.827208 10 1 0 -1.573583 0.741544 2.431498 11 1 0 -0.085676 0.607891 -2.288079 12 1 0 -1.696701 -1.141553 -1.444430 13 1 0 -0.179176 -1.143323 -0.560566 14 1 0 -1.947741 -1.356012 1.049738 15 6 0 1.142587 2.422779 -0.851313 16 1 0 1.326335 2.473377 -1.919540 17 1 0 1.288752 3.362475 -0.333020 18 7 0 2.238780 0.245015 -0.860416 19 6 0 2.283783 1.411650 -0.211964 20 8 0 2.920171 1.828739 0.721924 21 16 0 3.261961 -0.923811 -0.472353 22 17 0 2.715837 -1.394894 1.530393 23 8 0 2.900491 -2.093927 -1.217666 24 8 0 4.640747 -0.532669 -0.403200 25 1 0 -1.597278 1.299402 -1.706157 26 6 0 -3.214793 0.171818 0.326419 27 8 0 -3.492043 1.350445 0.254309 28 6 0 -5.455575 -0.416455 -0.207802 29 1 0 -5.847194 0.200064 0.599976 30 1 0 -5.418782 0.189277 -1.112248 31 8 0 -4.099127 -0.807379 0.134356 32 6 0 -6.258115 -1.679471 -0.400535 33 1 0 -6.274609 -2.274937 0.511839 34 1 0 -7.284920 -1.420386 -0.658979 35 1 0 -5.844893 -2.285907 -1.206057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6410889 0.1525830 0.1406726 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9339122139 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8570637371 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000050 0.000037 -0.000022 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21099312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2642 1742. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2316 442. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171791 A.U. after 11 cycles NFock= 11 Conv=0.44D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24940886D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.34D-01 1.47D-01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 1.31D-02 3.20D-02. 102 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 2.34D-04 2.76D-03. 102 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.45D-06 1.86D-04. 102 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 8.29D-09 1.01D-05. 98 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 2.33D-11 5.87D-07. 43 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 4.40D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 651 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001171 -0.000003891 0.000001812 2 6 -0.000000680 -0.000002182 0.000004789 3 6 -0.000000461 0.000003192 0.000002046 4 6 -0.000001453 0.000002913 0.000001318 5 6 -0.000000608 0.000001441 -0.000001367 6 6 0.000000938 -0.000002155 -0.000000117 7 1 -0.000000243 -0.000000861 0.000002872 8 1 0.000000321 -0.000001365 0.000002387 9 1 0.000001038 -0.000002385 0.000000353 10 1 0.000000618 -0.000002412 0.000001595 11 1 -0.000000813 0.000002075 -0.000000007 12 1 -0.000000677 0.000000584 -0.000001562 13 1 0.000000232 0.000000026 -0.000001543 14 1 0.000000732 -0.000001973 -0.000000702 15 6 -0.000005120 0.000003095 0.000002724 16 1 -0.000001017 0.000002288 0.000000888 17 1 -0.000000576 0.000001323 0.000002587 18 7 -0.000002169 -0.000006557 -0.000011221 19 6 -0.000010212 -0.000001399 -0.000012539 20 8 0.000013774 0.000011688 0.000022965 21 16 -0.000011795 0.000017088 -0.000002279 22 17 0.000002018 -0.000004622 -0.000003779 23 8 -0.000008028 -0.000015894 -0.000024196 24 8 0.000022519 0.000013147 -0.000006683 25 1 -0.000001178 0.000001906 0.000001384 26 6 0.000000707 -0.000002634 0.000002607 27 8 -0.000000782 -0.000001489 0.000006359 28 6 0.000000069 -0.000002149 0.000003026 29 1 0.000000049 -0.000001357 0.000002403 30 1 -0.000000548 0.000000232 0.000001623 31 8 0.000000856 -0.000003039 0.000001215 32 6 0.000000694 -0.000001914 0.000000942 33 1 0.000000779 -0.000001819 0.000000032 34 1 -0.000000354 -0.000000631 0.000000836 35 1 0.000000199 -0.000000273 -0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024196 RMS 0.000005934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 21 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00018 0.00002 0.00020 0.00037 0.00076 Eigenvalues --- 0.00127 0.00151 0.00208 0.00298 0.00365 Eigenvalues --- 0.00425 0.00580 0.00664 0.00829 0.01004 Eigenvalues --- 0.01151 0.01247 0.01837 0.02237 0.02390 Eigenvalues --- 0.02657 0.02949 0.03155 0.03654 0.04248 Eigenvalues --- 0.04493 0.04764 0.04852 0.05071 0.05200 Eigenvalues --- 0.05256 0.05544 0.05699 0.05769 0.05924 Eigenvalues --- 0.06293 0.06442 0.06581 0.06840 0.07632 Eigenvalues --- 0.08212 0.08414 0.08964 0.09895 0.10763 Eigenvalues --- 0.11072 0.11276 0.11513 0.12242 0.12459 Eigenvalues --- 0.13312 0.13616 0.14564 0.14915 0.15549 Eigenvalues --- 0.16224 0.17076 0.17688 0.18659 0.19645 Eigenvalues --- 0.24278 0.25706 0.26728 0.27342 0.29026 Eigenvalues --- 0.29520 0.31219 0.35673 0.37598 0.40493 Eigenvalues --- 0.43511 0.44214 0.46928 0.52221 0.56863 Eigenvalues --- 0.60577 0.61364 0.63632 0.66885 0.68824 Eigenvalues --- 0.74562 0.75005 0.76227 0.77693 0.77944 Eigenvalues --- 0.81925 0.84175 0.85510 0.86723 0.88045 Eigenvalues --- 0.88492 0.90234 0.90642 0.95554 0.98940 Eigenvalues --- 1.07240 1.53125 1.55045 1.61784 Eigenvectors required to have negative eigenvalues: X23 Z23 X20 Y22 Z22 1 0.30981 -0.27077 -0.25768 -0.24789 -0.22020 Z20 Z24 X22 Y10 Y9 1 0.21619 0.21498 -0.21241 0.21038 0.18953 RFO step: Lambda0=2.491997229D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= 0.000049 0.000022 -0.000034 Rot= 1.000000 -0.000009 -0.000004 -0.000004 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92124 0.00000 0.00000 -0.00011 -0.00005 -1.92129 Y1 1.01880 -0.00000 0.00000 0.00009 0.00005 1.01885 Z1 2.87831 0.00000 0.00000 0.00018 0.00018 2.87849 X2 -1.10449 -0.00000 0.00000 -0.00003 0.00000 -1.10449 Y2 3.51798 -0.00000 0.00000 -0.00002 -0.00003 3.51795 Z2 1.62545 0.00000 0.00000 0.00001 0.00004 1.62550 X3 -0.05852 -0.00000 0.00000 -0.00011 -0.00010 -0.05862 Y3 3.21599 0.00000 0.00000 -0.00018 -0.00014 3.21584 Z3 -0.92307 0.00000 0.00000 -0.00001 0.00001 -0.92306 X4 -1.28139 -0.00000 0.00000 -0.00011 -0.00010 -1.28149 Y4 1.41301 0.00000 0.00000 -0.00033 -0.00028 1.41273 Z4 -2.64809 0.00000 0.00000 0.00014 0.00014 -2.64795 X5 -2.03740 -0.00000 0.00000 -0.00015 -0.00011 -2.03750 Y5 -1.09360 0.00000 0.00000 -0.00022 -0.00019 -1.09378 Z5 -1.38824 -0.00000 0.00000 0.00034 0.00030 -1.38794 X6 -3.44710 0.00000 0.00000 -0.00016 -0.00010 -3.44720 Y6 -0.69658 -0.00000 0.00000 0.00002 -0.00000 -0.69659 Z6 1.12240 -0.00000 0.00000 0.00030 0.00028 1.12268 X7 -2.81614 -0.00000 0.00000 0.00001 0.00004 -2.81610 Y7 4.66470 -0.00000 0.00000 0.00005 0.00003 4.66473 Z7 1.33346 0.00000 0.00000 -0.00000 0.00007 1.33353 X8 0.16698 0.00000 0.00000 0.00005 0.00008 0.16706 Y8 4.60119 -0.00000 0.00000 0.00000 -0.00003 4.60116 Z8 2.82519 0.00000 0.00000 -0.00009 -0.00005 2.82515 X9 -0.23097 0.00000 0.00000 -0.00015 -0.00007 -0.23104 Y9 -0.00034 -0.00000 0.00000 0.00008 0.00003 -0.00030 Z9 3.46732 0.00000 0.00000 0.00026 0.00023 3.46755 X10 -2.99099 0.00000 0.00000 -0.00010 -0.00003 -2.99102 Y10 1.46241 -0.00000 0.00000 0.00025 0.00017 1.46258 Z10 4.57799 0.00000 0.00000 0.00015 0.00016 4.57816 X11 -0.13788 -0.00000 0.00000 -0.00009 -0.00009 -0.13796 Y11 1.10448 0.00000 0.00000 -0.00049 -0.00039 1.10409 Z11 -4.32395 -0.00000 0.00000 0.00017 0.00016 -4.32379 X12 -3.17877 -0.00000 0.00000 -0.00016 -0.00011 -3.17888 Y12 -2.19075 0.00000 0.00000 -0.00032 -0.00027 -2.19102 Z12 -2.70102 -0.00000 0.00000 0.00042 0.00038 -2.70064 X13 -0.31870 0.00000 0.00000 -0.00017 -0.00011 -0.31882 Y13 -2.16316 0.00000 0.00000 -0.00022 -0.00018 -2.16334 Z13 -1.01793 -0.00000 0.00000 0.00045 0.00038 -1.01755 X14 -3.67331 0.00000 0.00000 -0.00024 -0.00016 -3.67347 Y14 -2.53695 -0.00000 0.00000 0.00009 0.00005 -2.53690 Z14 2.01492 -0.00000 0.00000 0.00043 0.00038 2.01530 X15 2.15970 -0.00001 0.00000 -0.00017 -0.00017 2.15953 Y15 4.57638 0.00000 0.00000 -0.00022 -0.00015 4.57623 Z15 -1.64278 0.00000 0.00000 -0.00019 -0.00016 -1.64294 X16 2.51581 -0.00000 0.00000 -0.00020 -0.00022 2.51558 Y16 4.64718 0.00000 0.00000 -0.00039 -0.00028 4.64690 Z16 -3.66091 0.00000 0.00000 -0.00020 -0.00017 -3.66109 X17 2.42569 -0.00000 0.00000 -0.00012 -0.00012 2.42557 Y17 6.36549 0.00000 0.00000 -0.00015 -0.00010 6.36539 Z17 -0.68505 0.00000 0.00000 -0.00032 -0.00026 -0.68531 X18 4.24458 -0.00000 0.00000 0.00023 0.00026 4.24484 Y18 0.46797 -0.00001 0.00000 -0.00007 0.00001 0.46798 Z18 -1.59767 -0.00001 0.00000 -0.00023 -0.00029 -1.59796 X19 4.31690 -0.00001 0.00000 -0.00011 -0.00009 4.31681 Y19 2.68843 -0.00000 0.00000 -0.00015 -0.00008 2.68835 Z19 -0.40038 -0.00001 0.00000 -0.00005 -0.00007 -0.40045 X20 5.50889 0.00001 0.00000 -0.00040 -0.00037 5.50852 Y20 3.50320 0.00001 0.00000 -0.00011 -0.00007 3.50313 Z20 1.35953 0.00002 0.00000 0.00017 0.00015 1.35968 X21 6.18190 -0.00001 0.00000 0.00043 0.00048 6.18238 Y21 -1.72479 0.00002 0.00000 0.00012 0.00020 -1.72459 Z21 -0.82725 -0.00000 0.00000 -0.00015 -0.00026 -0.82751 X22 5.13554 0.00000 0.00000 0.00024 0.00033 5.13587 Y22 -2.56968 -0.00000 0.00000 -0.00013 -0.00012 -2.56980 Z22 2.96384 -0.00000 0.00000 -0.00019 -0.00031 2.96353 X23 5.51241 -0.00001 0.00000 0.00079 0.00085 5.51325 Y23 -3.95615 -0.00002 0.00000 0.00006 0.00016 -3.95599 Z23 -2.21018 -0.00002 0.00000 -0.00030 -0.00044 -2.21063 X24 8.78439 0.00002 0.00000 0.00036 0.00041 8.78480 Y24 -0.97543 0.00001 0.00000 0.00047 0.00057 -0.97486 Z24 -0.69435 -0.00001 0.00000 0.00007 -0.00005 -0.69440 X25 -3.00359 -0.00000 0.00000 -0.00008 -0.00008 -3.00367 Y25 2.41585 0.00000 0.00000 -0.00036 -0.00030 2.41554 Z25 -3.25409 0.00000 0.00000 0.00001 0.00005 -3.25404 X26 -6.07078 0.00000 0.00000 -0.00012 -0.00007 -6.07086 Y26 0.32451 -0.00000 0.00000 0.00008 0.00005 0.32455 Z26 0.60021 0.00000 0.00000 0.00020 0.00022 0.60043 X27 -6.60130 -0.00000 0.00000 -0.00009 -0.00006 -6.60136 Y27 2.54811 -0.00000 0.00000 0.00010 0.00006 2.54818 Z27 0.43292 0.00001 0.00000 0.00029 0.00036 0.43328 X28 -10.29698 0.00000 0.00000 -0.00008 -0.00003 -10.29701 Y28 -0.81401 -0.00000 0.00000 0.00019 0.00014 -0.81387 Z28 -0.41403 0.00000 0.00000 -0.00010 -0.00006 -0.41408 X29 -11.04775 0.00000 0.00000 -0.00015 -0.00009 -11.04784 Y29 0.36812 -0.00000 0.00000 0.00012 0.00004 0.36816 Z29 1.09398 0.00000 0.00000 -0.00007 -0.00001 1.09397 X30 -10.22338 -0.00000 0.00000 0.00002 0.00005 -10.22333 Y30 0.30881 0.00000 0.00000 0.00028 0.00026 0.30907 Z30 -2.13744 0.00000 0.00000 -0.00003 0.00002 -2.13742 X31 -7.73426 0.00000 0.00000 -0.00012 -0.00006 -7.73432 Y31 -1.53592 -0.00000 0.00000 0.00012 0.00008 -1.53585 Z31 0.25357 0.00000 0.00000 0.00000 0.00001 0.25358 X32 -11.80415 0.00000 0.00000 -0.00010 -0.00003 -11.80418 Y32 -3.21024 -0.00000 0.00000 0.00023 0.00017 -3.21007 Z32 -0.75433 0.00000 0.00000 -0.00031 -0.00030 -0.75462 X33 -11.83952 0.00000 0.00000 -0.00020 -0.00011 -11.83964 Y33 -4.31335 -0.00000 0.00000 0.00014 0.00005 -4.31330 Z33 0.98399 0.00000 0.00000 -0.00037 -0.00038 0.98362 X34 -13.74386 -0.00000 0.00000 -0.00007 -0.00001 -13.74387 Y34 -2.73336 -0.00000 0.00000 0.00029 0.00022 -2.73314 Z34 -1.25772 0.00000 0.00000 -0.00038 -0.00035 -1.25807 X35 -11.01264 0.00000 0.00000 -0.00004 0.00003 -11.01262 Y35 -4.37313 -0.00000 0.00000 0.00030 0.00027 -4.37286 Z35 -2.25813 -0.00000 0.00000 -0.00033 -0.00035 -2.25848 Item Value Threshold Converged? Maximum Force 0.000024 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000847 0.000060 NO RMS Displacement 0.000219 0.000040 NO Predicted change in Energy=-1.434862D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016702 0.539154 1.523231 2 6 0 -0.584470 1.861618 0.860176 3 6 0 -0.031020 1.701750 -0.488463 4 6 0 -0.678134 0.747586 -1.401237 5 6 0 -1.078201 -0.578805 -0.734464 6 6 0 -1.824180 -0.368617 0.594095 7 1 0 -1.490218 2.468470 0.705675 8 1 0 0.088405 2.434831 1.495003 9 1 0 -0.122263 -0.000160 1.834947 10 1 0 -1.582779 0.773962 2.422656 11 1 0 -0.073008 0.584258 -2.288051 12 1 0 -1.682193 -1.159437 -1.429117 13 1 0 -0.168711 -1.144790 -0.538466 14 1 0 -1.943916 -1.342470 1.066448 15 6 0 1.142773 2.421635 -0.869407 16 1 0 1.331190 2.459031 -1.937364 17 1 0 1.283556 3.368420 -0.362652 18 7 0 2.246273 0.247645 -0.845605 19 6 0 2.284359 1.422613 -0.211910 20 8 0 2.914985 1.853779 0.719511 21 16 0 3.271576 -0.912611 -0.437902 22 17 0 2.717785 -1.359878 1.568231 23 8 0 2.917488 -2.093420 -1.169813 24 8 0 4.648717 -0.515874 -0.367461 25 1 0 -1.589472 1.278251 -1.721963 26 6 0 -3.212558 0.171747 0.317733 27 8 0 -3.493288 1.348436 0.229281 28 6 0 -5.448944 -0.430684 -0.219124 29 1 0 -5.846265 0.194820 0.578904 30 1 0 -5.409953 0.163553 -1.131072 31 8 0 -4.092826 -0.812734 0.134187 32 6 0 -6.246503 -1.698695 -0.399329 33 1 0 -6.265266 -2.282499 0.520508 34 1 0 -7.272942 -1.446315 -0.665743 35 1 0 -5.827625 -2.314017 -1.195134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541226 0.000000 3 C 2.523909 1.466524 0.000000 4 C 2.951370 2.522663 1.470490 0.000000 5 C 2.520080 2.956740 2.521514 1.537515 0.000000 6 C 1.529498 2.565469 2.945127 2.557475 1.538094 7 H 2.148226 1.101144 2.035457 2.839014 3.395532 8 H 2.194459 1.088273 2.117973 3.438398 3.926002 9 H 1.089977 2.151751 2.881503 3.367640 2.801877 10 H 1.088367 2.149642 3.426859 3.929534 3.471597 11 H 3.926636 3.435778 2.118741 1.085952 2.185581 12 H 3.470512 3.946218 3.434762 2.155376 1.088340 13 H 2.793806 3.341788 2.850307 2.141255 1.089002 14 H 2.146832 3.486664 3.917167 3.472752 2.139142 15 C 3.732531 2.507677 1.428685 2.530017 3.735449 16 H 4.601548 3.442802 2.128004 2.693299 4.059628 17 H 4.105179 2.693563 2.126436 3.434481 4.614838 18 N 4.042694 3.678003 2.725442 3.018414 3.427462 19 C 3.832522 3.093909 2.348484 3.262901 3.947853 20 O 4.222839 3.502289 3.187673 4.316450 4.896635 21 S 4.933862 4.924474 4.212431 4.391409 4.372634 22 Cl 4.189839 4.667363 4.599944 4.979097 4.507991 23 O 5.446172 5.659231 4.853993 4.588395 4.295243 24 O 6.065045 5.877568 5.180003 5.571388 5.739010 25 H 3.377220 2.831570 2.032153 1.102274 2.164534 26 C 2.531797 3.171239 3.621194 3.116048 2.495181 27 O 2.909076 3.020366 3.553490 3.308278 3.236620 28 C 4.860160 5.484765 5.828698 5.054339 4.403512 29 H 4.933051 5.526646 6.101409 5.562022 5.005784 30 H 5.146558 5.489425 5.631334 4.775374 4.412763 31 O 3.635875 4.470770 4.817530 4.056137 3.145989 32 C 6.004584 6.805939 7.085422 6.163996 5.298851 33 H 6.042731 7.039924 7.467134 6.640072 5.602069 34 H 6.919121 7.616200 7.898555 6.988966 6.255567 35 H 6.218929 7.010771 7.087059 5.994426 5.077422 6 7 8 9 10 6 C 0.000000 7 H 2.858853 0.000000 8 H 3.511259 1.765282 0.000000 9 H 2.138223 3.039850 2.467615 0.000000 10 H 2.169654 2.414114 2.532170 1.754360 0.000000 11 H 3.504474 3.810660 4.214519 4.164502 4.950370 12 H 2.176911 4.213775 4.960268 3.798871 4.310925 13 H 2.150747 4.043502 4.124899 2.635417 3.801242 14 H 1.088965 3.854771 4.310683 2.389729 2.539489 15 C 4.327835 3.068504 2.588880 3.844338 4.580518 16 H 4.935609 3.866017 3.650512 4.731857 5.508217 17 H 4.953669 3.105649 2.398094 4.260646 4.764980 18 N 4.361319 4.615181 3.862463 3.585628 5.061639 19 C 4.553926 4.022836 2.959789 3.464929 4.724029 20 O 5.235882 4.447904 2.988070 3.729096 4.929157 21 S 5.227588 5.950979 5.007401 4.185277 5.881504 22 Cl 4.749841 5.753915 4.617231 3.160038 4.876287 23 O 5.345066 6.614844 5.967413 4.759244 6.432739 24 O 6.545583 6.909735 5.742114 5.280038 6.948379 25 H 2.851559 2.705531 3.808125 4.054460 4.175191 26 C 1.515244 2.896876 4.171795 3.446943 2.729385 27 O 2.422248 2.343868 3.951055 3.969974 2.964955 28 C 3.715386 4.993181 6.466192 5.725216 4.835019 29 H 4.061387 4.915354 6.409149 5.863435 4.681040 30 H 4.014620 4.904142 6.502839 6.064960 5.258217 31 O 2.357013 4.226875 5.466369 4.395251 3.749004 32 C 4.723658 6.419389 7.797794 6.736715 5.985646 33 H 4.836487 6.738477 7.973204 6.683810 5.906421 34 H 5.695404 7.116616 8.597764 7.712135 6.844398 35 H 4.797238 6.730405 8.049087 6.861959 6.375166 11 12 13 14 15 11 H 0.000000 12 H 2.523434 0.000000 13 H 2.461669 1.756161 0.000000 14 H 4.297120 2.515919 2.401287 0.000000 15 C 2.620425 4.595409 3.814302 5.238671 0.000000 16 H 2.368444 4.736254 4.146583 5.848129 1.085095 17 H 3.646777 5.516748 4.744371 5.886543 1.083061 18 N 2.751912 4.213456 2.804525 4.872586 2.438137 19 C 3.251211 4.886933 3.565915 5.211352 1.653350 20 O 4.425518 5.901705 4.481417 5.826258 2.447010 21 S 4.104864 5.057990 3.449579 5.445108 3.979347 22 Cl 5.141897 5.327672 3.579986 4.688662 4.766822 23 O 4.166951 4.700706 3.289852 5.403521 4.860616 24 O 5.214752 6.451489 4.861316 6.797217 4.601364 25 H 1.761177 2.456965 3.048008 3.843052 3.082100 26 C 4.100860 2.676855 3.425106 2.112553 5.043829 27 O 4.315003 3.509954 4.225923 3.215957 4.883844 28 C 5.849039 4.022882 5.337863 3.843081 7.211749 29 H 6.457677 4.817225 5.939502 4.222475 7.476828 30 H 5.477096 3.966778 5.434479 4.371569 6.935822 31 O 4.896710 2.894007 3.995172 2.401571 6.235370 32 C 6.847714 4.710009 6.104566 4.559349 8.473458 33 H 7.379049 5.105572 6.291564 4.455982 8.884806 34 H 7.654683 5.649912 7.111765 5.604444 9.264274 35 H 6.535296 4.309572 5.815635 4.598027 8.433205 16 17 18 19 20 16 H 0.000000 17 H 1.819059 0.000000 18 N 2.630503 3.301410 0.000000 19 C 2.227080 2.193284 1.335504 0.000000 20 O 3.151781 2.475233 2.340177 1.204632 0.000000 21 S 4.169107 4.720712 1.601144 2.545377 3.019880 22 Cl 5.366182 5.304916 2.938207 3.331519 3.329686 23 O 4.881628 5.757860 2.456873 3.698773 4.376063 24 O 4.724472 5.139268 2.565798 3.061391 3.130908 25 H 3.157674 3.804053 4.067319 4.160248 5.155789 26 C 5.564421 5.558479 5.581931 5.662269 6.366902 27 O 5.404014 5.220054 5.942195 5.794942 6.446833 28 C 7.567894 7.731775 7.750418 7.952279 8.720958 29 H 7.935623 7.860828 8.217128 8.260745 8.918039 30 H 7.166752 7.460878 7.662008 7.850639 8.694027 31 O 6.664512 6.828937 6.501429 6.766465 7.520792 32 C 8.779161 9.076276 8.724371 9.085885 9.889628 33 H 9.285978 9.470880 8.984107 9.346677 10.071018 34 H 9.534140 9.822789 9.670434 9.988929 10.798305 35 H 8.636060 9.140679 8.477742 8.985178 9.872670 21 22 23 24 25 21 S 0.000000 22 Cl 2.128685 0.000000 23 O 1.433660 2.841628 0.000000 24 O 1.434880 2.861423 2.475798 0.000000 25 H 5.484384 6.028065 5.655592 6.630879 0.000000 26 C 6.617463 6.251288 6.702331 7.920982 2.831805 27 O 7.163858 6.906895 7.409581 8.374007 2.727049 28 C 8.736566 8.411511 8.582872 10.099110 4.480459 29 H 9.240959 8.760069 9.224827 10.561502 4.958639 30 H 8.775395 8.698690 8.627961 10.110468 4.023404 31 O 7.387264 6.981424 7.244659 8.760956 3.752905 32 C 9.550562 9.183930 9.204792 10.959284 5.683266 33 H 9.682277 9.090884 9.338946 11.091640 6.290522 34 H 10.560474 10.237809 10.223390 11.961632 6.390672 35 H 9.237575 9.031645 8.747932 10.661712 5.580670 26 27 28 29 30 26 C 0.000000 27 O 1.212943 0.000000 28 C 2.377511 2.681590 0.000000 29 H 2.646725 2.643779 1.089022 0.000000 30 H 2.632043 2.632131 1.089168 1.765040 0.000000 31 O 1.333328 2.244804 1.452532 2.070625 2.070952 32 C 3.635595 4.154558 1.508784 2.168532 2.168694 33 H 3.922176 4.577375 2.154683 2.513182 3.072857 34 H 4.480186 4.785131 2.134934 2.505569 2.505780 35 H 3.912335 4.570738 2.154748 3.072755 2.513346 31 32 33 34 35 31 O 0.000000 32 C 2.389120 0.000000 33 H 2.651216 1.089624 0.000000 34 H 3.339828 1.090068 1.766863 0.000000 35 H 2.651504 1.089672 1.770861 1.766947 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012445 0.516683 1.526613 2 6 0 -0.578853 1.846117 0.878553 3 6 0 -0.031995 1.701725 -0.474513 4 6 0 -0.686334 0.761407 -1.396459 5 6 0 -1.087756 -0.572105 -0.744878 6 6 0 -1.827066 -0.376520 0.589625 7 1 0 -1.483288 2.457815 0.735926 8 1 0 0.098746 2.408989 1.517594 9 1 0 -0.118390 -0.029459 1.827354 10 1 0 -1.573702 0.741793 2.431521 11 1 0 -0.085737 0.607484 -2.288021 12 1 0 -1.696768 -1.141852 -1.444148 13 1 0 -0.179260 -1.143483 -0.560253 14 1 0 -1.947877 -1.355944 1.050037 15 6 0 1.142433 2.422633 -0.851547 16 1 0 1.326173 2.473076 -1.919782 17 1 0 1.288600 3.362399 -0.333381 18 7 0 2.238881 0.244965 -0.860524 19 6 0 2.283673 1.411603 -0.212049 20 8 0 2.919890 1.828783 0.721936 21 16 0 3.262188 -0.923713 -0.472329 22 17 0 2.715949 -1.394813 1.530416 23 8 0 2.900939 -2.093916 -1.217653 24 8 0 4.640927 -0.532356 -0.403069 25 1 0 -1.597355 1.299069 -1.706245 26 6 0 -3.214889 0.171812 0.326487 27 8 0 -3.492147 1.350436 0.254348 28 6 0 -5.455631 -0.416482 -0.207878 29 1 0 -5.847306 0.200043 0.599869 30 1 0 -5.418785 0.189241 -1.112328 31 8 0 -4.099202 -0.807395 0.134371 32 6 0 -6.258153 -1.679504 -0.400651 33 1 0 -6.274701 -2.274962 0.511729 34 1 0 -7.284943 -1.420426 -0.659162 35 1 0 -5.844877 -2.285946 -1.206142 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411070 0.1525750 0.1406674 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9151486759 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8383014289 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000024 0.000003 -0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 5.42D-15 for 2646 1826. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2647 1817. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171789 A.U. after 9 cycles NFock= 9 Conv=0.79D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24943061D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001222 -0.000003993 0.000001373 2 6 -0.000000013 -0.000002205 0.000004164 3 6 -0.000001126 0.000001150 0.000003221 4 6 -0.000001521 0.000003206 0.000001572 5 6 -0.000000213 0.000001384 -0.000001240 6 6 0.000000847 -0.000002183 -0.000000034 7 1 -0.000000218 -0.000000930 0.000002642 8 1 0.000000089 -0.000001365 0.000002001 9 1 0.000000712 -0.000001767 -0.000000294 10 1 0.000000813 -0.000002643 0.000001001 11 1 -0.000000923 0.000002307 0.000000231 12 1 -0.000000241 0.000001096 -0.000000844 13 1 0.000000061 0.000000568 -0.000001419 14 1 0.000000745 -0.000001391 -0.000000928 15 6 -0.000001900 0.000002797 0.000003892 16 1 -0.000001194 0.000002225 0.000001573 17 1 -0.000000782 0.000000692 0.000002455 18 7 -0.000000886 0.000003580 -0.000002498 19 6 -0.000000805 0.000001794 0.000000440 20 8 -0.000000151 -0.000000112 0.000000999 21 16 0.000000303 0.000004596 -0.000009923 22 17 0.000003814 -0.000003794 -0.000011119 23 8 0.000000099 0.000005130 -0.000009861 24 8 0.000000040 0.000003911 -0.000007355 25 1 -0.000000898 0.000001489 0.000001517 26 6 0.000000312 -0.000002243 0.000002528 27 8 -0.000000400 -0.000002495 0.000006467 28 6 0.000000131 -0.000002064 0.000003151 29 1 0.000000231 -0.000001698 0.000002055 30 1 -0.000000405 0.000000069 0.000001865 31 8 0.000000765 -0.000002575 0.000001155 32 6 0.000000604 -0.000002042 0.000000858 33 1 0.000000714 -0.000001740 -0.000000216 34 1 0.000000098 -0.000000781 0.000000985 35 1 0.000000075 0.000000030 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011119 RMS 0.000002691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 22 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00017 0.00002 0.00019 0.00037 0.00076 Eigenvalues --- 0.00127 0.00151 0.00208 0.00298 0.00365 Eigenvalues --- 0.00425 0.00580 0.00664 0.00829 0.01004 Eigenvalues --- 0.01150 0.01247 0.01837 0.02237 0.02390 Eigenvalues --- 0.02657 0.02949 0.03155 0.03654 0.04248 Eigenvalues --- 0.04493 0.04764 0.04852 0.05071 0.05200 Eigenvalues --- 0.05256 0.05544 0.05699 0.05769 0.05924 Eigenvalues --- 0.06293 0.06442 0.06581 0.06840 0.07632 Eigenvalues --- 0.08212 0.08414 0.08964 0.09895 0.10763 Eigenvalues --- 0.11072 0.11276 0.11513 0.12242 0.12459 Eigenvalues --- 0.13312 0.13616 0.14564 0.14914 0.15549 Eigenvalues --- 0.16223 0.17076 0.17688 0.18660 0.19645 Eigenvalues --- 0.24278 0.25705 0.26727 0.27341 0.29026 Eigenvalues --- 0.29520 0.31219 0.35673 0.37598 0.40493 Eigenvalues --- 0.43511 0.44216 0.46928 0.52221 0.56863 Eigenvalues --- 0.60577 0.61364 0.63632 0.66885 0.68824 Eigenvalues --- 0.74562 0.75005 0.76226 0.77694 0.77943 Eigenvalues --- 0.81925 0.84175 0.85510 0.86723 0.88045 Eigenvalues --- 0.88492 0.90234 0.90642 0.95554 0.98940 Eigenvalues --- 1.07241 1.53125 1.55046 1.61783 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 Z22 1 0.29337 -0.26997 -0.25196 -0.25007 -0.22343 X22 Z24 Y10 Z20 Y9 1 -0.22298 0.21538 0.21421 0.21193 0.19690 RFO step: Lambda0=5.587122290D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= 0.000000 -0.000004 -0.000004 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92129 0.00000 0.00000 -0.00002 -0.00002 -1.92131 Y1 1.01885 -0.00000 0.00000 0.00001 0.00000 1.01886 Z1 2.87849 0.00000 0.00000 -0.00002 -0.00003 2.87846 X2 -1.10449 -0.00000 0.00000 -0.00002 -0.00002 -1.10451 Y2 3.51795 -0.00000 0.00000 0.00002 0.00001 3.51796 Z2 1.62550 0.00000 0.00000 -0.00001 -0.00001 1.62549 X3 -0.05862 -0.00000 0.00000 0.00001 0.00001 -0.05861 Y3 3.21584 0.00000 0.00000 0.00002 0.00002 3.21586 Z3 -0.92306 0.00000 0.00000 -0.00000 0.00000 -0.92306 X4 -1.28149 -0.00000 0.00000 0.00002 0.00003 -1.28146 Y4 1.41273 0.00000 0.00000 0.00002 0.00003 1.41276 Z4 -2.64795 0.00000 0.00000 -0.00002 -0.00002 -2.64797 X5 -2.03750 -0.00000 0.00000 0.00002 0.00002 -2.03748 Y5 -1.09378 0.00000 0.00000 0.00002 0.00002 -1.09376 Z5 -1.38794 -0.00000 0.00000 -0.00003 -0.00004 -1.38797 X6 -3.44720 0.00000 0.00000 -0.00000 -0.00000 -3.44720 Y6 -0.69659 -0.00000 0.00000 0.00001 0.00000 -0.69658 Z6 1.12268 -0.00000 0.00000 -0.00004 -0.00005 1.12263 X7 -2.81610 -0.00000 0.00000 -0.00002 -0.00002 -2.81612 Y7 4.66473 -0.00000 0.00000 0.00001 0.00001 4.66474 Z7 1.33353 0.00000 0.00000 -0.00003 -0.00003 1.33351 X8 0.16706 0.00000 0.00000 -0.00003 -0.00003 0.16703 Y8 4.60116 -0.00000 0.00000 0.00002 0.00001 4.60117 Z8 2.82515 0.00000 0.00000 0.00000 0.00001 2.82515 X9 -0.23104 0.00000 0.00000 -0.00002 -0.00003 -0.23107 Y9 -0.00030 -0.00000 0.00000 0.00002 0.00000 -0.00030 Z9 3.46755 -0.00000 0.00000 -0.00001 -0.00001 3.46753 X10 -2.99102 0.00000 0.00000 -0.00004 -0.00004 -2.99106 Y10 1.46258 -0.00000 0.00000 0.00001 -0.00001 1.46257 Z10 4.57816 0.00000 0.00000 -0.00003 -0.00003 4.57812 X11 -0.13796 -0.00000 0.00000 0.00003 0.00004 -0.13793 Y11 1.10409 0.00000 0.00000 0.00003 0.00004 1.10413 Z11 -4.32379 0.00000 0.00000 -0.00001 -0.00001 -4.32380 X12 -3.17888 -0.00000 0.00000 0.00003 0.00004 -3.17885 Y12 -2.19102 0.00000 0.00000 0.00002 0.00002 -2.19100 Z12 -2.70064 -0.00000 0.00000 -0.00004 -0.00005 -2.70069 X13 -0.31882 0.00000 0.00000 0.00002 0.00002 -0.31880 Y13 -2.16334 0.00000 0.00000 0.00002 0.00002 -2.16332 Z13 -1.01755 -0.00000 0.00000 -0.00002 -0.00003 -1.01758 X14 -3.67347 0.00000 0.00000 0.00000 -0.00000 -3.67347 Y14 -2.53690 -0.00000 0.00000 0.00001 -0.00000 -2.53690 Z14 2.01530 -0.00000 0.00000 -0.00004 -0.00006 2.01524 X15 2.15953 -0.00000 0.00000 0.00002 0.00003 2.15955 Y15 4.57623 0.00000 0.00000 0.00001 0.00001 4.57624 Z15 -1.64294 0.00000 0.00000 0.00002 0.00003 -1.64291 X16 2.51558 -0.00000 0.00000 0.00004 0.00005 2.51563 Y16 4.64690 0.00000 0.00000 0.00001 0.00002 4.64691 Z16 -3.66109 0.00000 0.00000 0.00003 0.00004 -3.66105 X17 2.42557 -0.00000 0.00000 0.00003 0.00003 2.42560 Y17 6.36539 0.00000 0.00000 0.00000 -0.00000 6.36539 Z17 -0.68531 0.00000 0.00000 0.00003 0.00005 -0.68527 X18 4.24484 -0.00000 0.00000 0.00003 0.00003 4.24487 Y18 0.46798 0.00000 0.00000 0.00001 0.00001 0.46799 Z18 -1.59796 -0.00000 0.00000 -0.00000 -0.00000 -1.59796 X19 4.31681 -0.00000 0.00000 0.00000 0.00000 4.31681 Y19 2.68835 0.00000 0.00000 -0.00001 -0.00002 2.68833 Z19 -0.40045 0.00000 0.00000 0.00004 0.00005 -0.40041 X20 5.50852 -0.00000 0.00000 -0.00004 -0.00004 5.50848 Y20 3.50313 -0.00000 0.00000 -0.00004 -0.00005 3.50308 Z20 1.35968 0.00000 0.00000 0.00008 0.00009 1.35977 X21 6.18238 0.00000 0.00000 0.00003 0.00003 6.18241 Y21 -1.72459 0.00000 0.00000 0.00000 -0.00000 -1.72459 Z21 -0.82751 -0.00001 0.00000 -0.00000 -0.00001 -0.82752 X22 5.13587 0.00000 0.00000 -0.00005 -0.00006 5.13581 Y22 -2.56980 -0.00000 0.00000 -0.00007 -0.00009 -2.56989 Z22 2.96353 -0.00001 0.00000 -0.00004 -0.00005 2.96348 X23 5.51325 0.00000 0.00000 0.00007 0.00007 5.51332 Y23 -3.95599 0.00001 0.00000 0.00003 0.00003 -3.95596 Z23 -2.21063 -0.00001 0.00000 -0.00006 -0.00007 -2.21070 X24 8.78480 0.00000 0.00000 0.00002 0.00002 8.78482 Y24 -0.97486 0.00000 0.00000 0.00002 0.00001 -0.97485 Z24 -0.69440 -0.00001 0.00000 0.00007 0.00007 -0.69433 X25 -3.00367 -0.00000 0.00000 0.00002 0.00003 -3.00364 Y25 2.41554 0.00000 0.00000 0.00002 0.00003 2.41557 Z25 -3.25404 0.00000 0.00000 -0.00002 -0.00002 -3.25406 X26 -6.07086 0.00000 0.00000 -0.00000 -0.00000 -6.07086 Y26 0.32455 -0.00000 0.00000 0.00000 -0.00000 0.32455 Z26 0.60043 0.00000 0.00000 -0.00006 -0.00007 0.60036 X27 -6.60136 -0.00000 0.00000 0.00001 0.00001 -6.60135 Y27 2.54818 -0.00000 0.00000 -0.00000 -0.00001 2.54817 Z27 0.43328 0.00001 0.00000 -0.00014 -0.00014 0.43313 X28 -10.29701 0.00000 0.00000 -0.00002 -0.00002 -10.29703 Y28 -0.81387 -0.00000 0.00000 -0.00001 -0.00001 -0.81389 Z28 -0.41408 0.00000 0.00000 0.00002 0.00001 -0.41408 X29 -11.04784 0.00000 0.00000 0.00000 0.00000 -11.04784 Y29 0.36816 -0.00000 0.00000 0.00004 0.00004 0.36819 Z29 1.09397 0.00000 0.00000 -0.00001 -0.00002 1.09395 X30 -10.22333 -0.00000 0.00000 -0.00002 -0.00002 -10.22335 Y30 0.30907 0.00000 0.00000 -0.00007 -0.00007 0.30901 Z30 -2.13742 0.00000 0.00000 -0.00002 -0.00003 -2.13744 X31 -7.73432 0.00000 0.00000 -0.00001 -0.00001 -7.73434 Y31 -1.53585 -0.00000 0.00000 -0.00000 -0.00001 -1.53585 Z31 0.25358 0.00000 0.00000 0.00003 0.00001 0.25359 X32 -11.80418 0.00000 0.00000 -0.00003 -0.00003 -11.80421 Y32 -3.21007 -0.00000 0.00000 -0.00002 -0.00001 -3.21008 Z32 -0.75462 0.00000 0.00000 0.00011 0.00009 -0.75453 X33 -11.83964 0.00000 0.00000 -0.00002 -0.00002 -11.83966 Y33 -4.31330 -0.00000 0.00000 0.00004 0.00004 -4.31326 Z33 0.98362 -0.00000 0.00000 0.00015 0.00012 0.98374 X34 -13.74387 0.00000 0.00000 -0.00003 -0.00003 -13.74390 Y34 -2.73314 -0.00000 0.00000 -0.00003 -0.00002 -2.73316 Z34 -1.25807 0.00000 0.00000 0.00011 0.00009 -1.25798 X35 -11.01262 0.00000 0.00000 -0.00005 -0.00005 -11.01266 Y35 -4.37286 0.00000 0.00000 -0.00007 -0.00006 -4.37292 Z35 -2.25848 -0.00000 0.00000 0.00014 0.00012 -2.25836 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000144 0.000060 NO RMS Displacement 0.000041 0.000040 NO Predicted change in Energy=-3.194308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016715 0.539156 1.523218 2 6 0 -0.584479 1.861623 0.860171 3 6 0 -0.031013 1.701759 -0.488463 4 6 0 -0.678120 0.747600 -1.401247 5 6 0 -1.078190 -0.578795 -0.734483 6 6 0 -1.824181 -0.368616 0.594070 7 1 0 -1.490227 2.468473 0.705661 8 1 0 0.088387 2.434835 1.495007 9 1 0 -0.122277 -0.000158 1.834939 10 1 0 -1.582801 0.773959 2.422638 11 1 0 -0.072987 0.584278 -2.288057 12 1 0 -1.682174 -1.159425 -1.429145 13 1 0 -0.168701 -1.144779 -0.538479 14 1 0 -1.943917 -1.342470 1.066419 15 6 0 1.142786 2.421640 -0.869389 16 1 0 1.331216 2.459040 -1.937344 17 1 0 1.283571 3.368420 -0.362627 18 7 0 2.246290 0.247649 -0.845607 19 6 0 2.284360 1.422603 -0.211886 20 8 0 2.914963 1.853753 0.719558 21 16 0 3.271589 -0.912611 -0.437906 22 17 0 2.717755 -1.359925 1.568204 23 8 0 2.917524 -2.093405 -1.169851 24 8 0 4.648726 -0.515869 -0.367425 25 1 0 -1.589457 1.278266 -1.721975 26 6 0 -3.212559 0.171745 0.317698 27 8 0 -3.493282 1.348433 0.229205 28 6 0 -5.448952 -0.430690 -0.219120 29 1 0 -5.846265 0.194840 0.578891 30 1 0 -5.409964 0.163519 -1.131087 31 8 0 -4.092834 -0.812737 0.134195 32 6 0 -6.246519 -1.698703 -0.399282 33 1 0 -6.265279 -2.282479 0.520573 34 1 0 -7.272958 -1.446326 -0.665697 35 1 0 -5.827649 -2.314051 -1.195071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541227 0.000000 3 C 2.523908 1.466524 0.000000 4 C 2.951370 2.522662 1.470490 0.000000 5 C 2.520080 2.956740 2.521513 1.537515 0.000000 6 C 1.529498 2.565470 2.945128 2.557476 1.538094 7 H 2.148226 1.101144 2.035457 2.839010 3.395531 8 H 2.194458 1.088273 2.117973 3.438398 3.926002 9 H 1.089977 2.151751 2.881501 3.367641 2.801878 10 H 1.088367 2.149643 3.426860 3.929534 3.471597 11 H 3.926636 3.435779 2.118742 1.085952 2.185581 12 H 3.470513 3.946218 3.434762 2.155376 1.088340 13 H 2.793807 3.341788 2.850305 2.141255 1.089002 14 H 2.146831 3.486664 3.917166 3.472753 2.139143 15 C 3.732527 2.507677 1.428684 2.530016 3.735444 16 H 4.601546 3.442802 2.128004 2.693299 4.059625 17 H 4.105175 2.693564 2.126436 3.434482 4.614835 18 N 4.042711 3.678022 2.725454 3.018421 3.427466 19 C 3.832513 3.093911 2.348483 3.262897 3.947840 20 O 4.222810 3.502275 3.187662 4.316437 4.896610 21 S 4.933882 4.924495 4.212442 4.391415 4.372638 22 Cl 4.189845 4.667380 4.599947 4.979083 4.507963 23 O 5.446213 5.659264 4.854012 4.588410 4.295267 24 O 6.065050 5.877576 5.180008 5.571394 5.739012 25 H 3.377216 2.831565 2.032153 1.102273 2.164534 26 C 2.531797 3.171241 3.621197 3.116049 2.495181 27 O 2.909086 3.020367 3.553476 3.308249 3.236599 28 C 4.860151 5.484767 5.828717 5.054368 4.403533 29 H 4.933037 5.526633 6.101410 5.562033 5.005797 30 H 5.146559 5.489441 5.631364 4.775404 4.412776 31 O 3.635864 4.470771 4.817549 4.056168 3.146015 32 C 6.004570 6.805942 7.085450 6.164041 5.298885 33 H 6.042710 7.039915 7.467153 6.640114 5.602107 34 H 6.919108 7.616203 7.898583 6.989008 6.255597 35 H 6.218920 7.010785 7.087102 5.994486 5.077462 6 7 8 9 10 6 C 0.000000 7 H 2.858854 0.000000 8 H 3.511259 1.765282 0.000000 9 H 2.138223 3.039851 2.467615 0.000000 10 H 2.169655 2.414116 2.532169 1.754359 0.000000 11 H 3.504475 3.810657 4.214520 4.164504 4.950370 12 H 2.176912 4.213773 4.960268 3.798872 4.310926 13 H 2.150747 4.043501 4.124900 2.635418 3.801243 14 H 1.088964 3.854772 4.310683 2.389728 2.539490 15 C 4.327833 3.068507 2.588881 3.844332 4.580516 16 H 4.935608 3.866019 3.650513 4.731852 5.508216 17 H 4.953669 3.105656 2.398093 4.260637 4.764979 18 N 4.361329 4.615198 3.862487 3.585645 5.061657 19 C 4.553915 4.022840 2.959796 3.464916 4.724023 20 O 5.235853 4.447895 2.988061 3.729060 4.929130 21 S 5.227598 5.950997 5.007427 4.185299 5.881525 22 Cl 4.749823 5.753931 4.617266 3.160047 4.876300 23 O 5.345099 6.614873 5.967449 4.759290 6.432782 24 O 6.545586 6.909744 5.742125 5.280042 6.948384 25 H 2.851557 2.705523 3.808121 4.054457 4.175187 26 C 1.515244 2.896877 4.171795 3.446943 2.729385 27 O 2.422247 2.343870 3.951061 3.969982 2.964980 28 C 3.715386 4.993182 6.466189 5.725206 4.834996 29 H 4.061388 4.915337 6.409129 5.863422 4.681015 30 H 4.014619 4.904161 6.502854 6.064959 5.258210 31 O 2.357014 4.226875 5.466365 4.395241 3.748979 32 C 4.723659 6.419390 7.797789 6.736701 5.985612 33 H 4.836489 6.738466 7.973183 6.683788 5.906375 34 H 5.695405 7.116618 8.597759 7.712122 6.844367 35 H 4.797239 6.730419 8.049095 6.861948 6.375136 11 12 13 14 15 11 H 0.000000 12 H 2.523433 0.000000 13 H 2.461670 1.756161 0.000000 14 H 4.297121 2.515920 2.401285 0.000000 15 C 2.620424 4.595406 3.814295 5.238666 0.000000 16 H 2.368443 4.736252 4.146575 5.848126 1.085095 17 H 3.646777 5.516746 4.744364 5.886539 1.083061 18 N 2.751914 4.213456 2.804526 4.872593 2.438139 19 C 3.251209 4.886920 3.565897 5.211336 1.653353 20 O 4.425513 5.901681 4.481388 5.826222 2.447010 21 S 4.104866 5.057988 3.449582 5.445115 3.979348 22 Cl 5.141879 5.327634 3.579949 4.688633 4.766825 23 O 4.166957 4.700721 3.289879 5.403555 4.860618 24 O 5.214761 6.451490 4.861316 6.797214 4.601363 25 H 1.761178 2.456966 3.048008 3.843051 3.082103 26 C 4.100860 2.676855 3.425105 2.112554 5.043831 27 O 4.314969 3.509927 4.225906 3.215964 4.883832 28 C 5.849073 4.022913 5.337880 3.843075 7.211772 29 H 6.457692 4.817250 5.939514 4.222479 7.476830 30 H 5.477128 3.966791 5.434488 4.371558 6.935858 31 O 4.896746 2.894046 3.995192 2.401563 6.235390 32 C 6.847771 4.710062 6.104595 4.559338 8.473492 33 H 7.379104 5.105634 6.291599 4.455977 8.884828 34 H 7.654736 5.649958 7.111792 5.604435 9.264308 35 H 6.535370 4.309630 5.815669 4.598008 8.433256 16 17 18 19 20 16 H 0.000000 17 H 1.819059 0.000000 18 N 2.630494 3.301410 0.000000 19 C 2.227081 2.193286 1.335503 0.000000 20 O 3.151786 2.475233 2.340177 1.204632 0.000000 21 S 4.169100 4.720711 1.601144 2.545375 3.019880 22 Cl 5.366177 5.304926 2.938207 3.331519 3.329687 23 O 4.881616 5.757860 2.456873 3.698772 4.376063 24 O 4.724469 5.139260 2.565798 3.061388 3.130906 25 H 3.157680 3.804059 4.067327 4.160247 5.155780 26 C 5.564425 5.558485 5.581942 5.662263 6.366880 27 O 5.403995 5.220052 5.942191 5.794929 6.446813 28 C 7.567927 7.731799 7.750445 7.952287 8.720945 29 H 7.935633 7.860829 8.217143 8.260738 8.918009 30 H 7.166797 7.460921 7.662037 7.850658 8.694031 31 O 6.664542 6.828956 6.501456 6.766470 7.520774 32 C 8.779211 9.076307 8.724409 9.085899 9.889616 33 H 9.286016 9.470895 8.984142 9.346681 10.070990 34 H 9.534190 9.822822 9.670471 9.988945 10.798295 35 H 8.636129 9.140728 8.477791 8.985206 9.872672 21 22 23 24 25 21 S 0.000000 22 Cl 2.128685 0.000000 23 O 1.433660 2.841628 0.000000 24 O 1.434880 2.861423 2.475797 0.000000 25 H 5.484391 6.028051 5.655606 6.630886 0.000000 26 C 6.617472 6.251272 6.702359 7.920986 2.831804 27 O 7.163857 6.906889 7.409591 8.374001 2.727009 28 C 8.736587 8.411487 8.582915 10.099127 4.480492 29 H 9.240973 8.760050 9.224866 10.561509 4.958650 30 H 8.775415 8.698670 8.627992 10.110489 4.023442 31 O 7.387286 6.981398 7.244706 8.760972 3.752939 32 C 9.550592 9.183898 9.204849 10.959310 5.683317 33 H 9.682307 9.090849 9.339012 11.091662 6.290567 34 H 10.560503 10.237780 10.223444 11.961659 6.390721 35 H 9.237612 9.031610 8.747992 10.661749 5.580739 26 27 28 29 30 26 C 0.000000 27 O 1.212943 0.000000 28 C 2.377511 2.681589 0.000000 29 H 2.646727 2.643782 1.089022 0.000000 30 H 2.632040 2.632125 1.089168 1.765040 0.000000 31 O 1.333328 2.244804 1.452532 2.070625 2.070952 32 C 3.635595 4.154558 1.508784 2.168532 2.168694 33 H 3.922177 4.577378 2.154683 2.513182 3.072857 34 H 4.480185 4.785131 2.134934 2.505569 2.505780 35 H 3.912333 4.570735 2.154748 3.072755 2.513346 31 32 33 34 35 31 O 0.000000 32 C 2.389120 0.000000 33 H 2.651216 1.089624 0.000000 34 H 3.339828 1.090068 1.766863 0.000000 35 H 2.651504 1.089672 1.770861 1.766947 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012459 0.516678 1.526606 2 6 0 -0.578865 1.846120 0.878564 3 6 0 -0.031990 1.701742 -0.474497 4 6 0 -0.686319 0.761434 -1.396460 5 6 0 -1.087744 -0.572087 -0.744898 6 6 0 -1.827067 -0.376520 0.589601 7 1 0 -1.483300 2.457816 0.735931 8 1 0 0.098724 2.408988 1.517619 9 1 0 -0.118406 -0.029464 1.827351 10 1 0 -1.573726 0.741777 2.431511 11 1 0 -0.085715 0.607522 -2.288019 12 1 0 -1.696746 -1.141828 -1.444179 13 1 0 -0.179248 -1.143464 -0.560269 14 1 0 -1.947878 -1.355948 1.050002 15 6 0 1.142445 2.422648 -0.851508 16 1 0 1.326198 2.473103 -1.919741 17 1 0 1.288613 3.362407 -0.333329 18 7 0 2.238899 0.244982 -0.860517 19 6 0 2.283673 1.411601 -0.212010 20 8 0 2.919866 1.828759 0.722001 21 16 0 3.262203 -0.923703 -0.472332 22 17 0 2.715919 -1.394862 1.530387 23 8 0 2.900978 -2.093886 -1.217697 24 8 0 4.640939 -0.532340 -0.403028 25 1 0 -1.597340 1.299098 -1.706245 26 6 0 -3.214890 0.171810 0.326455 27 8 0 -3.492142 1.350433 0.254282 28 6 0 -5.455638 -0.416489 -0.207877 29 1 0 -5.847306 0.200058 0.599857 30 1 0 -5.418795 0.189213 -1.112341 31 8 0 -4.099209 -0.807399 0.134375 32 6 0 -6.258166 -1.679512 -0.400614 33 1 0 -6.274711 -2.274948 0.511780 34 1 0 -7.284957 -1.420436 -0.659126 35 1 0 -5.844897 -2.285975 -1.206094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411070 0.1525749 0.1406671 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9147042693 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8378570432 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000006 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2619 1337. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2650 1648. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171789 A.U. after 8 cycles NFock= 8 Conv=0.41D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24944364D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001265 -0.000004016 0.000001388 2 6 -0.000000029 -0.000002207 0.000004157 3 6 -0.000001190 0.000001348 0.000003248 4 6 -0.000001555 0.000003155 0.000001566 5 6 -0.000000277 0.000001364 -0.000001239 6 6 0.000000858 -0.000002192 -0.000000048 7 1 -0.000000187 -0.000000936 0.000002631 8 1 0.000000118 -0.000001386 0.000002005 9 1 0.000000748 -0.000001763 -0.000000294 10 1 0.000000802 -0.000002630 0.000001014 11 1 -0.000000936 0.000002281 0.000000256 12 1 -0.000000257 0.000001111 -0.000000852 13 1 0.000000081 0.000000545 -0.000001403 14 1 0.000000725 -0.000001383 -0.000000925 15 6 -0.000001934 0.000002811 0.000003887 16 1 -0.000001184 0.000002229 0.000001545 17 1 -0.000000776 0.000000682 0.000002465 18 7 -0.000000858 0.000003479 -0.000002605 19 6 -0.000000868 0.000001788 0.000000334 20 8 -0.000000049 -0.000000026 0.000001235 21 16 0.000000176 0.000004770 -0.000009816 22 17 0.000003778 -0.000003777 -0.000011078 23 8 0.000000028 0.000004896 -0.000010033 24 8 0.000000258 0.000003977 -0.000007368 25 1 -0.000000862 0.000001415 0.000001500 26 6 0.000000335 -0.000002238 0.000002535 27 8 -0.000000404 -0.000002478 0.000006481 28 6 0.000000137 -0.000002069 0.000003156 29 1 0.000000226 -0.000001704 0.000002054 30 1 -0.000000413 0.000000056 0.000001851 31 8 0.000000755 -0.000002581 0.000001138 32 6 0.000000607 -0.000002035 0.000000856 33 1 0.000000715 -0.000001736 -0.000000211 34 1 0.000000091 -0.000000781 0.000000982 35 1 0.000000075 0.000000030 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011078 RMS 0.000002693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 23 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorN and points 2 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00015 0.00002 0.00019 0.00037 0.00076 Eigenvalues --- 0.00127 0.00151 0.00208 0.00298 0.00365 Eigenvalues --- 0.00425 0.00580 0.00664 0.00829 0.01004 Eigenvalues --- 0.01150 0.01247 0.01837 0.02237 0.02390 Eigenvalues --- 0.02657 0.02949 0.03155 0.03654 0.04248 Eigenvalues --- 0.04493 0.04764 0.04852 0.05071 0.05200 Eigenvalues --- 0.05256 0.05544 0.05699 0.05769 0.05924 Eigenvalues --- 0.06293 0.06442 0.06581 0.06840 0.07632 Eigenvalues --- 0.08212 0.08414 0.08964 0.09895 0.10763 Eigenvalues --- 0.11072 0.11276 0.11514 0.12242 0.12460 Eigenvalues --- 0.13312 0.13616 0.14564 0.14914 0.15549 Eigenvalues --- 0.16223 0.17076 0.17688 0.18660 0.19645 Eigenvalues --- 0.24278 0.25705 0.26727 0.27341 0.29026 Eigenvalues --- 0.29520 0.31219 0.35673 0.37598 0.40493 Eigenvalues --- 0.43511 0.44217 0.46928 0.52221 0.56863 Eigenvalues --- 0.60577 0.61364 0.63632 0.66885 0.68824 Eigenvalues --- 0.74562 0.75005 0.76226 0.77695 0.77942 Eigenvalues --- 0.81924 0.84175 0.85510 0.86723 0.88045 Eigenvalues --- 0.88492 0.90234 0.90642 0.95554 0.98940 Eigenvalues --- 1.07242 1.53125 1.55047 1.61783 Eigenvectors required to have negative eigenvalues: X23 Z23 Y22 X20 X22 1 0.28555 -0.26943 -0.25403 -0.24624 -0.22804 Z22 Z24 Y10 Z20 Y9 1 -0.22487 0.21591 0.21533 0.21020 0.19997 RFO step: Lambda0=2.523494109D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92131 0.00000 0.00000 0.00000 0.00000 -1.92131 Y1 1.01886 -0.00000 0.00000 0.00000 0.00000 1.01886 Z1 2.87846 0.00000 0.00000 0.00001 0.00001 2.87847 X2 -1.10451 -0.00000 0.00000 0.00000 0.00000 -1.10450 Y2 3.51796 -0.00000 0.00000 0.00000 0.00000 3.51796 Z2 1.62549 0.00000 0.00000 0.00000 0.00000 1.62549 X3 -0.05861 -0.00000 0.00000 -0.00000 -0.00000 -0.05861 Y3 3.21586 0.00000 0.00000 -0.00000 -0.00000 3.21585 Z3 -0.92306 0.00000 0.00000 -0.00000 -0.00000 -0.92306 X4 -1.28146 -0.00000 0.00000 -0.00001 -0.00001 -1.28147 Y4 1.41276 0.00000 0.00000 -0.00001 -0.00001 1.41275 Z4 -2.64797 0.00000 0.00000 0.00001 0.00001 -2.64797 X5 -2.03748 -0.00000 0.00000 -0.00001 -0.00001 -2.03749 Y5 -1.09376 0.00000 0.00000 -0.00001 -0.00001 -1.09377 Z5 -1.38797 -0.00000 0.00000 0.00001 0.00002 -1.38796 X6 -3.44720 0.00000 0.00000 -0.00000 -0.00000 -3.44720 Y6 -0.69658 -0.00000 0.00000 0.00000 0.00000 -0.69658 Z6 1.12263 -0.00000 0.00000 0.00002 0.00002 1.12265 X7 -2.81612 -0.00000 0.00000 0.00000 0.00000 -2.81612 Y7 4.66474 -0.00000 0.00000 0.00000 0.00000 4.66474 Z7 1.33351 0.00000 0.00000 0.00000 0.00000 1.33351 X8 0.16703 0.00000 0.00000 0.00001 0.00001 0.16703 Y8 4.60117 -0.00000 0.00000 0.00000 0.00000 4.60118 Z8 2.82515 0.00000 0.00000 -0.00000 -0.00000 2.82515 X9 -0.23107 0.00000 0.00000 0.00000 0.00000 -0.23107 Y9 -0.00030 -0.00000 0.00000 0.00001 0.00001 -0.00029 Z9 3.46753 -0.00000 0.00000 0.00001 0.00001 3.46754 X10 -2.99106 0.00000 0.00000 0.00001 0.00001 -2.99105 Y10 1.46257 -0.00000 0.00000 0.00001 0.00001 1.46258 Z10 4.57812 0.00000 0.00000 0.00001 0.00001 4.57813 X11 -0.13793 -0.00000 0.00000 -0.00001 -0.00001 -0.13794 Y11 1.10413 0.00000 0.00000 -0.00001 -0.00001 1.10411 Z11 -4.32380 0.00000 0.00000 0.00001 0.00001 -4.32380 X12 -3.17885 -0.00000 0.00000 -0.00001 -0.00001 -3.17886 Y12 -2.19100 0.00000 0.00000 -0.00001 -0.00001 -2.19100 Z12 -2.70069 -0.00000 0.00000 0.00002 0.00002 -2.70067 X13 -0.31880 0.00000 0.00000 -0.00001 -0.00001 -0.31880 Y13 -2.16332 0.00000 0.00000 -0.00001 -0.00000 -2.16332 Z13 -1.01758 -0.00000 0.00000 0.00002 0.00001 -1.01756 X14 -3.67347 0.00000 0.00000 -0.00000 -0.00000 -3.67347 Y14 -2.53690 -0.00000 0.00000 0.00000 0.00000 -2.53690 Z14 2.01524 -0.00000 0.00000 0.00002 0.00002 2.01526 X15 2.15955 -0.00000 0.00000 -0.00001 -0.00001 2.15955 Y15 4.57624 0.00000 0.00000 -0.00001 -0.00000 4.57623 Z15 -1.64291 0.00000 0.00000 -0.00001 -0.00001 -1.64292 X16 2.51563 -0.00000 0.00000 -0.00001 -0.00001 2.51562 Y16 4.64691 0.00000 0.00000 -0.00001 -0.00001 4.64690 Z16 -3.66105 0.00000 0.00000 -0.00001 -0.00001 -3.66106 X17 2.42560 -0.00000 0.00000 -0.00000 -0.00001 2.42559 Y17 6.36539 0.00000 0.00000 -0.00000 -0.00000 6.36539 Z17 -0.68527 0.00000 0.00000 -0.00001 -0.00001 -0.68528 X18 4.24487 -0.00000 0.00000 -0.00000 -0.00000 4.24487 Y18 0.46799 0.00000 0.00000 -0.00000 -0.00000 0.46799 Z18 -1.59796 -0.00000 0.00000 -0.00001 -0.00001 -1.59797 X19 4.31681 -0.00000 0.00000 -0.00000 -0.00000 4.31681 Y19 2.68833 0.00000 0.00000 -0.00000 -0.00000 2.68833 Z19 -0.40041 0.00000 0.00000 -0.00001 -0.00001 -0.40042 X20 5.50848 -0.00000 0.00000 -0.00000 -0.00000 5.50848 Y20 3.50308 -0.00000 0.00000 0.00000 0.00000 3.50309 Z20 1.35977 0.00000 0.00000 -0.00001 -0.00001 1.35976 X21 6.18241 0.00000 0.00000 0.00000 0.00000 6.18241 Y21 -1.72459 0.00000 0.00000 -0.00000 0.00000 -1.72458 Z21 -0.82752 -0.00001 0.00000 -0.00000 -0.00001 -0.82753 X22 5.13581 0.00000 0.00000 0.00001 0.00001 5.13582 Y22 -2.56989 -0.00000 0.00000 0.00001 0.00001 -2.56988 Z22 2.96348 -0.00001 0.00000 0.00000 -0.00000 2.96347 X23 5.51332 0.00000 0.00000 0.00000 0.00000 5.51332 Y23 -3.95596 0.00000 0.00000 -0.00000 -0.00000 -3.95597 Z23 -2.21070 -0.00001 0.00000 0.00000 -0.00000 -2.21070 X24 8.78482 0.00000 0.00000 0.00000 0.00000 8.78482 Y24 -0.97485 0.00000 0.00000 0.00000 0.00000 -0.97485 Z24 -0.69433 -0.00001 0.00000 -0.00001 -0.00001 -0.69434 X25 -3.00364 -0.00000 0.00000 -0.00001 -0.00001 -3.00365 Y25 2.41557 0.00000 0.00000 -0.00001 -0.00001 2.41556 Z25 -3.25406 0.00000 0.00000 0.00000 0.00001 -3.25405 X26 -6.07086 0.00000 0.00000 -0.00000 -0.00000 -6.07086 Y26 0.32455 -0.00000 0.00000 0.00000 0.00000 0.32455 Z26 0.60036 0.00000 0.00000 0.00002 0.00002 0.60038 X27 -6.60135 -0.00000 0.00000 -0.00001 -0.00001 -6.60135 Y27 2.54817 -0.00000 0.00000 0.00000 0.00000 2.54817 Z27 0.43313 0.00001 0.00000 0.00004 0.00004 0.43317 X28 -10.29703 0.00000 0.00000 0.00000 0.00000 -10.29702 Y28 -0.81389 -0.00000 0.00000 0.00000 0.00000 -0.81388 Z28 -0.41408 0.00000 0.00000 -0.00001 -0.00000 -0.41408 X29 -11.04784 0.00000 0.00000 -0.00000 -0.00000 -11.04784 Y29 0.36819 -0.00000 0.00000 -0.00001 -0.00001 0.36818 Z29 1.09395 0.00000 0.00000 0.00000 0.00001 1.09395 X30 -10.22335 -0.00000 0.00000 0.00001 0.00001 -10.22334 Y30 0.30901 0.00000 0.00000 0.00002 0.00002 0.30902 Z30 -2.13744 0.00000 0.00000 0.00000 0.00001 -2.13744 X31 -7.73434 0.00000 0.00000 0.00000 0.00000 -7.73433 Y31 -1.53585 -0.00000 0.00000 0.00000 0.00000 -1.53585 Z31 0.25359 0.00000 0.00000 -0.00000 -0.00000 0.25359 X32 -11.80421 0.00000 0.00000 0.00001 0.00001 -11.80420 Y32 -3.21008 -0.00000 0.00000 0.00000 0.00000 -3.21008 Z32 -0.75453 0.00000 0.00000 -0.00003 -0.00003 -0.75456 X33 -11.83966 0.00000 0.00000 0.00001 0.00001 -11.83965 Y33 -4.31326 -0.00000 0.00000 -0.00001 -0.00001 -4.31327 Z33 0.98374 -0.00000 0.00000 -0.00004 -0.00003 0.98371 X34 -13.74390 0.00000 0.00000 0.00001 0.00001 -13.74389 Y34 -2.73316 -0.00000 0.00000 0.00001 0.00000 -2.73315 Z34 -1.25798 0.00000 0.00000 -0.00003 -0.00003 -1.25801 X35 -11.01266 0.00000 0.00000 0.00001 0.00001 -11.01265 Y35 -4.37292 0.00000 0.00000 0.00002 0.00002 -4.37291 Z35 -2.25836 -0.00000 0.00000 -0.00004 -0.00003 -2.25839 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-2.562586D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016715 0.539156 1.523218 2 6 0 -0.584479 1.861623 0.860171 3 6 0 -0.031013 1.701759 -0.488463 4 6 0 -0.678120 0.747600 -1.401247 5 6 0 -1.078190 -0.578795 -0.734483 6 6 0 -1.824181 -0.368616 0.594070 7 1 0 -1.490227 2.468473 0.705661 8 1 0 0.088387 2.434835 1.495007 9 1 0 -0.122277 -0.000158 1.834939 10 1 0 -1.582801 0.773959 2.422638 11 1 0 -0.072987 0.584278 -2.288057 12 1 0 -1.682174 -1.159425 -1.429145 13 1 0 -0.168701 -1.144779 -0.538479 14 1 0 -1.943917 -1.342470 1.066419 15 6 0 1.142786 2.421640 -0.869389 16 1 0 1.331216 2.459040 -1.937344 17 1 0 1.283571 3.368420 -0.362627 18 7 0 2.246290 0.247649 -0.845607 19 6 0 2.284360 1.422603 -0.211886 20 8 0 2.914963 1.853753 0.719558 21 16 0 3.271589 -0.912611 -0.437906 22 17 0 2.717755 -1.359925 1.568204 23 8 0 2.917524 -2.093405 -1.169851 24 8 0 4.648726 -0.515869 -0.367425 25 1 0 -1.589457 1.278266 -1.721975 26 6 0 -3.212559 0.171745 0.317698 27 8 0 -3.493282 1.348433 0.229205 28 6 0 -5.448952 -0.430690 -0.219120 29 1 0 -5.846265 0.194840 0.578891 30 1 0 -5.409964 0.163519 -1.131087 31 8 0 -4.092834 -0.812737 0.134195 32 6 0 -6.246519 -1.698703 -0.399282 33 1 0 -6.265279 -2.282479 0.520573 34 1 0 -7.272958 -1.446326 -0.665697 35 1 0 -5.827649 -2.314051 -1.195071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541227 0.000000 3 C 2.523908 1.466524 0.000000 4 C 2.951370 2.522662 1.470490 0.000000 5 C 2.520080 2.956740 2.521513 1.537515 0.000000 6 C 1.529498 2.565470 2.945128 2.557476 1.538094 7 H 2.148226 1.101144 2.035457 2.839010 3.395531 8 H 2.194458 1.088273 2.117973 3.438398 3.926002 9 H 1.089977 2.151751 2.881501 3.367641 2.801878 10 H 1.088367 2.149643 3.426860 3.929534 3.471597 11 H 3.926636 3.435779 2.118742 1.085952 2.185581 12 H 3.470513 3.946218 3.434762 2.155376 1.088340 13 H 2.793807 3.341788 2.850305 2.141255 1.089002 14 H 2.146831 3.486664 3.917166 3.472753 2.139143 15 C 3.732527 2.507677 1.428684 2.530016 3.735444 16 H 4.601546 3.442802 2.128004 2.693299 4.059625 17 H 4.105175 2.693564 2.126436 3.434482 4.614835 18 N 4.042711 3.678022 2.725454 3.018421 3.427466 19 C 3.832513 3.093911 2.348483 3.262897 3.947840 20 O 4.222810 3.502275 3.187662 4.316437 4.896610 21 S 4.933882 4.924495 4.212442 4.391415 4.372638 22 Cl 4.189845 4.667380 4.599947 4.979083 4.507963 23 O 5.446213 5.659264 4.854012 4.588410 4.295267 24 O 6.065050 5.877576 5.180008 5.571394 5.739012 25 H 3.377216 2.831565 2.032153 1.102273 2.164534 26 C 2.531797 3.171241 3.621197 3.116049 2.495181 27 O 2.909086 3.020367 3.553476 3.308249 3.236599 28 C 4.860151 5.484767 5.828717 5.054368 4.403533 29 H 4.933037 5.526633 6.101410 5.562033 5.005797 30 H 5.146559 5.489441 5.631364 4.775404 4.412776 31 O 3.635864 4.470771 4.817549 4.056168 3.146015 32 C 6.004570 6.805942 7.085450 6.164041 5.298885 33 H 6.042710 7.039915 7.467153 6.640114 5.602107 34 H 6.919108 7.616203 7.898583 6.989008 6.255597 35 H 6.218920 7.010785 7.087102 5.994486 5.077462 6 7 8 9 10 6 C 0.000000 7 H 2.858854 0.000000 8 H 3.511259 1.765282 0.000000 9 H 2.138223 3.039851 2.467615 0.000000 10 H 2.169655 2.414116 2.532169 1.754359 0.000000 11 H 3.504475 3.810657 4.214520 4.164504 4.950370 12 H 2.176912 4.213773 4.960268 3.798872 4.310926 13 H 2.150747 4.043501 4.124900 2.635418 3.801243 14 H 1.088964 3.854772 4.310683 2.389728 2.539490 15 C 4.327833 3.068507 2.588881 3.844332 4.580516 16 H 4.935608 3.866019 3.650513 4.731852 5.508216 17 H 4.953669 3.105656 2.398093 4.260637 4.764979 18 N 4.361329 4.615198 3.862487 3.585645 5.061657 19 C 4.553915 4.022840 2.959796 3.464916 4.724023 20 O 5.235853 4.447895 2.988061 3.729060 4.929130 21 S 5.227598 5.950997 5.007427 4.185299 5.881525 22 Cl 4.749823 5.753931 4.617266 3.160047 4.876300 23 O 5.345099 6.614873 5.967449 4.759290 6.432782 24 O 6.545586 6.909744 5.742125 5.280042 6.948384 25 H 2.851557 2.705523 3.808121 4.054457 4.175187 26 C 1.515244 2.896877 4.171795 3.446943 2.729385 27 O 2.422247 2.343870 3.951061 3.969982 2.964980 28 C 3.715386 4.993182 6.466189 5.725206 4.834996 29 H 4.061388 4.915337 6.409129 5.863422 4.681015 30 H 4.014619 4.904161 6.502854 6.064959 5.258210 31 O 2.357014 4.226875 5.466365 4.395241 3.748979 32 C 4.723659 6.419390 7.797789 6.736701 5.985612 33 H 4.836489 6.738466 7.973183 6.683788 5.906375 34 H 5.695405 7.116618 8.597759 7.712122 6.844367 35 H 4.797239 6.730419 8.049095 6.861948 6.375136 11 12 13 14 15 11 H 0.000000 12 H 2.523433 0.000000 13 H 2.461670 1.756161 0.000000 14 H 4.297121 2.515920 2.401285 0.000000 15 C 2.620424 4.595406 3.814295 5.238666 0.000000 16 H 2.368443 4.736252 4.146575 5.848126 1.085095 17 H 3.646777 5.516746 4.744364 5.886539 1.083061 18 N 2.751914 4.213456 2.804526 4.872593 2.438139 19 C 3.251209 4.886920 3.565897 5.211336 1.653353 20 O 4.425513 5.901681 4.481388 5.826222 2.447010 21 S 4.104866 5.057988 3.449582 5.445115 3.979348 22 Cl 5.141879 5.327634 3.579949 4.688633 4.766825 23 O 4.166957 4.700721 3.289879 5.403555 4.860618 24 O 5.214761 6.451490 4.861316 6.797214 4.601363 25 H 1.761178 2.456966 3.048008 3.843051 3.082103 26 C 4.100860 2.676855 3.425105 2.112554 5.043831 27 O 4.314969 3.509927 4.225906 3.215964 4.883832 28 C 5.849073 4.022913 5.337880 3.843075 7.211772 29 H 6.457692 4.817250 5.939514 4.222479 7.476830 30 H 5.477128 3.966791 5.434488 4.371558 6.935858 31 O 4.896746 2.894046 3.995192 2.401563 6.235390 32 C 6.847771 4.710062 6.104595 4.559338 8.473492 33 H 7.379104 5.105634 6.291599 4.455977 8.884828 34 H 7.654736 5.649958 7.111792 5.604435 9.264308 35 H 6.535370 4.309630 5.815669 4.598008 8.433256 16 17 18 19 20 16 H 0.000000 17 H 1.819059 0.000000 18 N 2.630494 3.301410 0.000000 19 C 2.227081 2.193286 1.335503 0.000000 20 O 3.151786 2.475233 2.340177 1.204632 0.000000 21 S 4.169100 4.720711 1.601144 2.545375 3.019880 22 Cl 5.366177 5.304926 2.938207 3.331519 3.329687 23 O 4.881616 5.757860 2.456873 3.698772 4.376063 24 O 4.724469 5.139260 2.565798 3.061388 3.130906 25 H 3.157680 3.804059 4.067327 4.160247 5.155780 26 C 5.564425 5.558485 5.581942 5.662263 6.366880 27 O 5.403995 5.220052 5.942191 5.794929 6.446813 28 C 7.567927 7.731799 7.750445 7.952287 8.720945 29 H 7.935633 7.860829 8.217143 8.260738 8.918009 30 H 7.166797 7.460921 7.662037 7.850658 8.694031 31 O 6.664542 6.828956 6.501456 6.766470 7.520774 32 C 8.779211 9.076307 8.724409 9.085899 9.889616 33 H 9.286016 9.470895 8.984142 9.346681 10.070990 34 H 9.534190 9.822822 9.670471 9.988945 10.798295 35 H 8.636129 9.140728 8.477791 8.985206 9.872672 21 22 23 24 25 21 S 0.000000 22 Cl 2.128685 0.000000 23 O 1.433660 2.841628 0.000000 24 O 1.434880 2.861423 2.475797 0.000000 25 H 5.484391 6.028051 5.655606 6.630886 0.000000 26 C 6.617472 6.251272 6.702359 7.920986 2.831804 27 O 7.163857 6.906889 7.409591 8.374001 2.727009 28 C 8.736587 8.411487 8.582915 10.099127 4.480492 29 H 9.240973 8.760050 9.224866 10.561509 4.958650 30 H 8.775415 8.698670 8.627992 10.110489 4.023442 31 O 7.387286 6.981398 7.244706 8.760972 3.752939 32 C 9.550592 9.183898 9.204849 10.959310 5.683317 33 H 9.682307 9.090849 9.339012 11.091662 6.290567 34 H 10.560503 10.237780 10.223444 11.961659 6.390721 35 H 9.237612 9.031610 8.747992 10.661749 5.580739 26 27 28 29 30 26 C 0.000000 27 O 1.212943 0.000000 28 C 2.377511 2.681589 0.000000 29 H 2.646727 2.643782 1.089022 0.000000 30 H 2.632040 2.632125 1.089168 1.765040 0.000000 31 O 1.333328 2.244804 1.452532 2.070625 2.070952 32 C 3.635595 4.154558 1.508784 2.168532 2.168694 33 H 3.922177 4.577378 2.154683 2.513182 3.072857 34 H 4.480185 4.785131 2.134934 2.505569 2.505780 35 H 3.912333 4.570735 2.154748 3.072755 2.513346 31 32 33 34 35 31 O 0.000000 32 C 2.389120 0.000000 33 H 2.651216 1.089624 0.000000 34 H 3.339828 1.090068 1.766863 0.000000 35 H 2.651504 1.089672 1.770861 1.766947 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012459 0.516678 1.526606 2 6 0 -0.578865 1.846120 0.878564 3 6 0 -0.031990 1.701742 -0.474497 4 6 0 -0.686319 0.761434 -1.396460 5 6 0 -1.087744 -0.572087 -0.744898 6 6 0 -1.827067 -0.376520 0.589601 7 1 0 -1.483300 2.457816 0.735931 8 1 0 0.098724 2.408988 1.517619 9 1 0 -0.118406 -0.029464 1.827351 10 1 0 -1.573726 0.741777 2.431511 11 1 0 -0.085715 0.607522 -2.288019 12 1 0 -1.696746 -1.141828 -1.444179 13 1 0 -0.179248 -1.143464 -0.560269 14 1 0 -1.947878 -1.355948 1.050002 15 6 0 1.142445 2.422648 -0.851508 16 1 0 1.326198 2.473103 -1.919741 17 1 0 1.288613 3.362407 -0.333329 18 7 0 2.238899 0.244982 -0.860517 19 6 0 2.283673 1.411601 -0.212010 20 8 0 2.919866 1.828759 0.722001 21 16 0 3.262203 -0.923703 -0.472332 22 17 0 2.715919 -1.394862 1.530387 23 8 0 2.900978 -2.093886 -1.217697 24 8 0 4.640939 -0.532340 -0.403028 25 1 0 -1.597340 1.299098 -1.706245 26 6 0 -3.214890 0.171810 0.326455 27 8 0 -3.492142 1.350433 0.254282 28 6 0 -5.455638 -0.416489 -0.207877 29 1 0 -5.847306 0.200058 0.599857 30 1 0 -5.418795 0.189213 -1.112341 31 8 0 -4.099209 -0.807399 0.134375 32 6 0 -6.258166 -1.679512 -0.400614 33 1 0 -6.274711 -2.274948 0.511780 34 1 0 -7.284957 -1.420436 -0.659126 35 1 0 -5.844897 -2.285975 -1.206094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411070 0.1525749 0.1406671 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52161 -89.07756 -19.18925 -19.14037 -19.13842 Alpha occ. eigenvalues -- -19.13711 -19.13497 -14.33384 -10.32092 -10.31882 Alpha occ. eigenvalues -- -10.29790 -10.23944 -10.22275 -10.21520 -10.21348 Alpha occ. eigenvalues -- -10.21058 -10.20361 -10.20191 -10.17505 -9.45426 Alpha occ. eigenvalues -- -8.12201 -7.21514 -7.20751 -7.20722 -6.08669 Alpha occ. eigenvalues -- -6.08369 -6.08309 -1.13948 -1.12722 -1.08172 Alpha occ. eigenvalues -- -1.03968 -1.02723 -0.93530 -0.90394 -0.83949 Alpha occ. eigenvalues -- -0.82767 -0.79391 -0.79097 -0.75543 -0.68685 Alpha occ. eigenvalues -- -0.66998 -0.66838 -0.62799 -0.58939 -0.57461 Alpha occ. eigenvalues -- -0.55986 -0.53291 -0.52075 -0.51771 -0.51276 Alpha occ. eigenvalues -- -0.50713 -0.49739 -0.48944 -0.48557 -0.47482 Alpha occ. eigenvalues -- -0.47219 -0.45795 -0.45258 -0.43538 -0.43199 Alpha occ. eigenvalues -- -0.42692 -0.41905 -0.40899 -0.40503 -0.39473 Alpha occ. eigenvalues -- -0.39010 -0.38177 -0.37394 -0.36917 -0.36779 Alpha occ. eigenvalues -- -0.36015 -0.35747 -0.35347 -0.34462 -0.32900 Alpha occ. eigenvalues -- -0.32603 -0.30758 -0.30661 -0.29844 -0.29137 Alpha occ. eigenvalues -- -0.29007 Alpha virt. eigenvalues -- -0.13641 -0.05453 -0.01803 -0.00600 0.02049 Alpha virt. eigenvalues -- 0.03947 0.04293 0.05660 0.05870 0.07065 Alpha virt. eigenvalues -- 0.07278 0.07539 0.07968 0.08785 0.09100 Alpha virt. eigenvalues -- 0.09709 0.09973 0.10458 0.10675 0.11006 Alpha virt. eigenvalues -- 0.11232 0.11992 0.12741 0.13571 0.13727 Alpha virt. eigenvalues -- 0.13844 0.15050 0.15485 0.16072 0.16595 Alpha virt. eigenvalues -- 0.16671 0.18880 0.19073 0.19576 0.20117 Alpha virt. eigenvalues -- 0.21034 0.21443 0.21581 0.22358 0.22563 Alpha virt. eigenvalues -- 0.22925 0.23556 0.24851 0.26075 0.26199 Alpha virt. eigenvalues -- 0.26771 0.27448 0.28022 0.28887 0.29305 Alpha virt. eigenvalues -- 0.29525 0.30184 0.31131 0.31285 0.32205 Alpha virt. eigenvalues -- 0.32536 0.32981 0.33450 0.33833 0.34852 Alpha virt. eigenvalues -- 0.35074 0.35646 0.36254 0.36622 0.36920 Alpha virt. eigenvalues -- 0.37767 0.38187 0.38531 0.38776 0.39190 Alpha virt. eigenvalues -- 0.39485 0.39897 0.40206 0.40609 0.41087 Alpha virt. eigenvalues -- 0.41198 0.41614 0.41803 0.42126 0.42209 Alpha virt. eigenvalues -- 0.42404 0.42669 0.43207 0.44054 0.44422 Alpha virt. eigenvalues -- 0.44824 0.45128 0.45670 0.46104 0.46673 Alpha virt. eigenvalues -- 0.47075 0.47411 0.47967 0.48358 0.48460 Alpha virt. eigenvalues -- 0.49518 0.49660 0.50098 0.50729 0.51415 Alpha virt. eigenvalues -- 0.52267 0.53300 0.54130 0.54740 0.55063 Alpha virt. eigenvalues -- 0.55773 0.56400 0.57097 0.58061 0.59732 Alpha virt. eigenvalues -- 0.60054 0.60618 0.61462 0.62220 0.63341 Alpha virt. eigenvalues -- 0.63719 0.65068 0.65682 0.66322 0.67490 Alpha virt. eigenvalues -- 0.67859 0.68757 0.69061 0.70386 0.71108 Alpha virt. eigenvalues -- 0.72112 0.72519 0.73422 0.74300 0.74681 Alpha virt. eigenvalues -- 0.75236 0.76162 0.76782 0.77238 0.77836 Alpha virt. eigenvalues -- 0.78828 0.79324 0.80240 0.80931 0.81825 Alpha virt. eigenvalues -- 0.82474 0.84486 0.85116 0.85536 0.86069 Alpha virt. eigenvalues -- 0.86435 0.87086 0.88205 0.89073 0.89127 Alpha virt. eigenvalues -- 0.89727 0.90569 0.91099 0.92006 0.92627 Alpha virt. eigenvalues -- 0.92829 0.94346 0.94689 0.96541 0.96987 Alpha virt. eigenvalues -- 0.97236 0.97750 0.98637 0.99080 0.99531 Alpha virt. eigenvalues -- 1.00223 1.01115 1.01403 1.02129 1.02853 Alpha virt. eigenvalues -- 1.03342 1.03720 1.04909 1.05993 1.07688 Alpha virt. eigenvalues -- 1.08154 1.08925 1.09694 1.09797 1.10309 Alpha virt. eigenvalues -- 1.11843 1.12098 1.12634 1.13030 1.13429 Alpha virt. eigenvalues -- 1.14298 1.15175 1.16663 1.17688 1.17947 Alpha virt. eigenvalues -- 1.18361 1.18820 1.20695 1.21708 1.22617 Alpha virt. eigenvalues -- 1.23373 1.24082 1.25048 1.25542 1.26374 Alpha virt. eigenvalues -- 1.27051 1.27310 1.28119 1.29091 1.29693 Alpha virt. eigenvalues -- 1.30544 1.31537 1.32874 1.34463 1.34815 Alpha virt. eigenvalues -- 1.35515 1.36011 1.36072 1.37022 1.37620 Alpha virt. eigenvalues -- 1.38234 1.40135 1.40411 1.40665 1.41033 Alpha virt. eigenvalues -- 1.41413 1.42282 1.42992 1.43454 1.44540 Alpha virt. eigenvalues -- 1.44634 1.45307 1.45777 1.46194 1.46427 Alpha virt. eigenvalues -- 1.46981 1.47820 1.48658 1.48950 1.49565 Alpha virt. eigenvalues -- 1.50605 1.51741 1.51999 1.53376 1.53643 Alpha virt. eigenvalues -- 1.54901 1.55642 1.55776 1.56185 1.57568 Alpha virt. eigenvalues -- 1.57616 1.58049 1.58403 1.59809 1.60668 Alpha virt. eigenvalues -- 1.61503 1.62413 1.62709 1.63877 1.64929 Alpha virt. eigenvalues -- 1.65629 1.66724 1.66906 1.67952 1.69240 Alpha virt. eigenvalues -- 1.70286 1.71347 1.72959 1.73267 1.74342 Alpha virt. eigenvalues -- 1.75013 1.75521 1.77171 1.77714 1.78771 Alpha virt. eigenvalues -- 1.80253 1.81380 1.82511 1.83415 1.84828 Alpha virt. eigenvalues -- 1.86037 1.86343 1.87198 1.87434 1.89180 Alpha virt. eigenvalues -- 1.91572 1.92173 1.93018 1.93793 1.94144 Alpha virt. eigenvalues -- 1.95746 1.96215 1.96910 1.98259 1.99267 Alpha virt. eigenvalues -- 2.00505 2.01353 2.02231 2.02764 2.03653 Alpha virt. eigenvalues -- 2.05169 2.05555 2.05980 2.07559 2.09373 Alpha virt. eigenvalues -- 2.09658 2.10122 2.10446 2.12851 2.13785 Alpha virt. eigenvalues -- 2.15107 2.16367 2.17088 2.17356 2.18762 Alpha virt. eigenvalues -- 2.18838 2.19402 2.20977 2.21198 2.23215 Alpha virt. eigenvalues -- 2.23818 2.24767 2.26305 2.26752 2.26958 Alpha virt. eigenvalues -- 2.28009 2.28883 2.30050 2.31349 2.32313 Alpha virt. eigenvalues -- 2.33972 2.34756 2.37066 2.38376 2.39019 Alpha virt. eigenvalues -- 2.40162 2.41338 2.43469 2.43952 2.45312 Alpha virt. eigenvalues -- 2.46352 2.47053 2.47294 2.47771 2.49269 Alpha virt. eigenvalues -- 2.49896 2.50231 2.51293 2.51788 2.52669 Alpha virt. eigenvalues -- 2.53472 2.54873 2.55693 2.56156 2.56485 Alpha virt. eigenvalues -- 2.57538 2.59286 2.59546 2.61875 2.61980 Alpha virt. eigenvalues -- 2.64060 2.64876 2.66078 2.67872 2.69278 Alpha virt. eigenvalues -- 2.69936 2.70334 2.71805 2.72318 2.73752 Alpha virt. eigenvalues -- 2.74374 2.76297 2.78264 2.79289 2.79789 Alpha virt. eigenvalues -- 2.80044 2.81708 2.82513 2.82744 2.84429 Alpha virt. eigenvalues -- 2.84961 2.85992 2.86949 2.87137 2.88457 Alpha virt. eigenvalues -- 2.88885 2.89850 2.90824 2.91407 2.92474 Alpha virt. eigenvalues -- 2.92831 2.93573 2.94787 2.95446 2.96080 Alpha virt. eigenvalues -- 2.96497 2.97265 2.97989 2.98968 2.99790 Alpha virt. eigenvalues -- 3.00202 3.00791 3.01340 3.02411 3.03240 Alpha virt. eigenvalues -- 3.03902 3.04736 3.05988 3.06570 3.07118 Alpha virt. eigenvalues -- 3.08624 3.08841 3.09607 3.10069 3.11164 Alpha virt. eigenvalues -- 3.11448 3.12026 3.12979 3.13927 3.14146 Alpha virt. eigenvalues -- 3.15477 3.15728 3.16526 3.16656 3.17519 Alpha virt. eigenvalues -- 3.17874 3.17939 3.18537 3.19177 3.20392 Alpha virt. eigenvalues -- 3.20863 3.21141 3.22033 3.22290 3.23126 Alpha virt. eigenvalues -- 3.25497 3.26516 3.27401 3.28341 3.28770 Alpha virt. eigenvalues -- 3.29706 3.31001 3.31708 3.32236 3.32942 Alpha virt. eigenvalues -- 3.33819 3.34888 3.36040 3.36757 3.37985 Alpha virt. eigenvalues -- 3.38807 3.39182 3.40337 3.41119 3.41905 Alpha virt. eigenvalues -- 3.42846 3.43530 3.44206 3.45321 3.45953 Alpha virt. eigenvalues -- 3.47187 3.48546 3.49510 3.50413 3.51750 Alpha virt. eigenvalues -- 3.52062 3.52617 3.53594 3.54556 3.55941 Alpha virt. eigenvalues -- 3.56144 3.56970 3.58091 3.59640 3.60292 Alpha virt. eigenvalues -- 3.61696 3.62258 3.62902 3.63154 3.64122 Alpha virt. eigenvalues -- 3.66804 3.67000 3.67811 3.68229 3.68433 Alpha virt. eigenvalues -- 3.70061 3.71610 3.72666 3.73215 3.74015 Alpha virt. eigenvalues -- 3.74241 3.75692 3.76275 3.76782 3.77018 Alpha virt. eigenvalues -- 3.78201 3.80669 3.80863 3.81221 3.82331 Alpha virt. eigenvalues -- 3.83652 3.84251 3.84764 3.85939 3.87043 Alpha virt. eigenvalues -- 3.88183 3.89316 3.90528 3.90844 3.91517 Alpha 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5.49955 Alpha virt. eigenvalues -- 5.50610 5.50983 5.51608 5.51722 5.53460 Alpha virt. eigenvalues -- 5.54815 5.55456 5.56027 5.57414 5.58611 Alpha virt. eigenvalues -- 5.59591 5.60537 5.61004 5.63028 5.63461 Alpha virt. eigenvalues -- 5.64789 5.66070 5.67770 5.68778 5.69213 Alpha virt. eigenvalues -- 5.70829 5.73183 5.74749 5.77802 5.78745 Alpha virt. eigenvalues -- 5.80004 5.82016 5.83904 5.87253 5.96932 Alpha virt. eigenvalues -- 6.05653 6.15328 6.21954 6.22285 6.26736 Alpha virt. eigenvalues -- 6.27854 6.29710 6.33335 6.36346 6.37432 Alpha virt. eigenvalues -- 6.40253 6.40980 6.43037 6.47645 6.57756 Alpha virt. eigenvalues -- 6.61455 6.63823 6.69262 6.70779 6.71494 Alpha virt. eigenvalues -- 6.71879 6.73120 6.81186 6.82163 6.86591 Alpha virt. eigenvalues -- 6.89657 6.90428 6.92170 6.96855 7.04940 Alpha virt. eigenvalues -- 7.05962 7.08057 7.09924 7.13628 7.17809 Alpha virt. eigenvalues -- 7.39123 7.46264 7.72072 7.84051 8.06562 Alpha virt. eigenvalues -- 8.07397 8.15554 8.16689 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0.409539 -0.037878 0.592540 31 O -0.000751 0.373627 -0.079284 0.215515 -0.035987 -0.040871 32 C 0.000030 0.000831 0.003692 0.301261 -0.032552 -0.030557 33 H 0.000001 0.000521 -0.000073 -0.034837 -0.007917 0.007814 34 H -0.000001 -0.000050 0.000159 -0.036398 -0.000975 -0.001253 35 H -0.000006 -0.000310 -0.000093 -0.033634 0.007670 -0.007914 31 32 33 34 35 1 C 0.005955 -0.000065 0.000003 0.000002 0.000025 2 C -0.000497 -0.000000 0.000000 -0.000000 -0.000001 3 C -0.000390 0.000010 0.000000 -0.000000 -0.000003 4 C 0.003205 -0.000105 0.000001 0.000003 0.000029 5 C -0.012487 0.000279 0.000018 -0.000017 -0.000190 6 C -0.066648 0.001460 -0.000245 0.000015 0.000055 7 H 0.000445 -0.000006 0.000000 -0.000000 0.000000 8 H 0.000018 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000113 -0.000001 -0.000000 0.000000 -0.000000 10 H 0.000384 -0.000005 0.000001 -0.000000 -0.000000 11 H -0.000047 -0.000001 0.000000 -0.000000 -0.000000 12 H 0.009887 -0.000022 -0.000010 0.000004 0.000219 13 H -0.000113 0.000006 -0.000002 0.000000 0.000003 14 H 0.010007 -0.000361 0.000103 0.000009 0.000023 15 C 0.000002 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C -0.000001 0.000000 -0.000000 0.000000 0.000000 20 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 S -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 Cl 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 O -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000751 0.000030 0.000001 -0.000001 -0.000006 26 C 0.373627 0.000831 0.000521 -0.000050 -0.000310 27 O -0.079284 0.003692 -0.000073 0.000159 -0.000093 28 C 0.215515 0.301261 -0.034837 -0.036398 -0.033634 29 H -0.035987 -0.032552 -0.007917 -0.000975 0.007670 30 H -0.040871 -0.030557 0.007814 -0.001253 -0.007914 31 O 7.911594 -0.038722 0.001727 0.004298 0.001868 32 C -0.038722 4.814213 0.407319 0.406301 0.406419 33 H 0.001727 0.407319 0.581339 -0.019341 -0.025585 34 H 0.004298 0.406301 -0.019341 0.576260 -0.019384 35 H 0.001868 0.406419 -0.025585 -0.019384 0.582348 Mulliken charges: 1 1 C -0.170709 2 C -0.090274 3 C 0.082531 4 C -0.053176 5 C -0.187525 6 C 0.113323 7 H 0.135830 8 H 0.105754 9 H 0.105801 10 H 0.098723 11 H 0.099993 12 H 0.105307 13 H 0.104262 14 H 0.093222 15 C -0.062714 16 H 0.133866 17 H 0.131249 18 N -0.385264 19 C 0.201338 20 O -0.304753 21 S 0.864976 22 Cl -0.235322 23 O -0.450801 24 O -0.438246 25 H 0.133554 26 C 0.263435 27 O -0.386464 28 C 0.021139 29 H 0.103934 30 H 0.101067 31 O -0.262623 32 C -0.239424 33 H 0.089163 34 H 0.090368 35 H 0.088460 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033814 2 C 0.151310 3 C 0.082531 4 C 0.180371 5 C 0.022044 6 C 0.206545 15 C 0.202401 18 N -0.385264 19 C 0.201338 20 O -0.304753 21 S 0.864976 22 Cl -0.235322 23 O -0.450801 24 O -0.438246 26 C 0.263435 27 O -0.386464 28 C 0.226141 31 O -0.262623 32 C 0.028567 APT charges: 1 1 C -0.693176 2 C -0.809745 3 C 0.153028 4 C -0.736860 5 C -0.601586 6 C -0.346728 7 H 0.487791 8 H 0.462422 9 H 0.138912 10 H 0.563574 11 H 0.377619 12 H 0.469943 13 H 0.124647 14 H 0.353911 15 C -0.997978 16 H 0.539342 17 H 0.659420 18 N -0.459553 19 C -0.456703 20 O 0.315416 21 S -0.551912 22 Cl -0.119246 23 O -0.063492 24 O 0.644014 25 H 0.484098 26 C -0.372248 27 O 0.052719 28 C -0.510748 29 H 0.539127 30 H 0.241551 31 O 0.072860 32 C -1.517540 33 H 0.365260 34 H 1.107678 35 H 0.084182 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009311 2 C 0.140468 3 C 0.153028 4 C 0.124857 5 C -0.006996 6 C 0.007183 15 C 0.200784 18 N -0.459553 19 C -0.456703 20 O 0.315416 21 S -0.551912 22 Cl -0.119246 23 O -0.063492 24 O 0.644014 26 C -0.372248 27 O 0.052719 28 C 0.269930 31 O 0.072860 32 C 0.039579 Electronic spatial extent (au): = 7664.0947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6226 Y= 4.5651 Z= -1.3826 Tot= 14.4335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.9642 YY= -126.4571 ZZ= -121.7530 XY= 14.2599 XZ= 0.7231 YZ= -7.7635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2394 YY= 6.2676 ZZ= 10.9718 XY= 14.2599 XZ= 0.7231 YZ= -7.7635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.8995 YYY= 30.4619 ZZZ= 0.8556 XYY= -8.3010 XXY= -22.7356 XXZ= -14.7583 XZZ= -17.0845 YZZ= 9.3625 YYZ= -2.8038 XYZ= -19.5611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.8247 YYYY= -1428.5728 ZZZZ= -743.2942 XXXY= 205.9960 XXXZ= 70.8587 YYYX= 35.5874 YYYZ= -32.7842 ZZZX= -9.0151 ZZZY= -11.2877 XXYY= -1632.7674 XXZZ= -1396.5937 YYZZ= -368.1053 XXYZ= -50.5714 YYXZ= -2.7716 ZZXY= 6.5073 N-N= 1.854837857043D+03 E-N=-7.760051526016D+03 KE= 1.713041722778D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 316.547 2.917 278.552 10.425 5.722 268.958 Unable to Open any file for archive entry. 1\1\GINC-CX3-1-23\FTS\RB3LYP\def2TZVPP\C11H16Cl1N1O5S1\RZEPA\30-Jan-20 24\0\\# opt(calcfc,ts,noeigentest,cartesian,maxstep=2,recalcfc=5,tight ) freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=diethylether ) def2tzvpp integral=(acc2e=14,grid=superfinegrid) scf=conver=10\\Titl e Card Required\\0,1\C,-1.0167152097,0.5391557644,1.5232175031\C,-0.58 44794236,1.8616233809,0.8601708658\C,-0.0310133291,1.7017588165,-0.488 4626821\C,-0.6781200904,0.7476000557,-1.4012465708\C,-1.0781896766,-0. 5787948353,-0.7344829365\C,-1.8241814009,-0.3686156238,0.5940700666\H, -1.4902270734,2.4684725931,0.7056610615\H,0.088386891,2.434835374,1.49 50072605\H,-0.1222771607,-0.0001579625,1.8349394392\H,-1.5828011895,0. 7739587312,2.4226380803\H,-0.0729873326,0.5842779429,-2.2880571726\H,- 1.6821744815,-1.1594248656,-1.4291451312\H,-0.1687013065,-1.1447789283 ,-0.5384794143\H,-1.9439169536,-1.3424704495,1.0664190529\C,1.14278609 34,2.4216400874,-0.8693893816\H,1.3312161704,2.4590403107,-1.937343873 6\H,1.2835713485,3.3684202947,-0.3626266268\N,2.2462903805,0.247649434 2,-0.845606649\C,2.2843596089,1.4226034472,-0.2118861871\O,2.914962878 6,1.8537526211,0.7195579393\S,3.271589082,-0.9126113875,-0.4379060883\ Cl,2.7177552322,-1.3599249432,1.5682042699\O,2.9175235033,-2.093405487 6,-1.1698510833\O,4.6487263799,-0.5158690257,-0.3674245093\H,-1.589456 6618,1.2782655536,-1.7219746804\C,-3.2125588801,0.1717451942,0.3176982 416\O,-3.4932822296,1.3484331396,0.229204853\C,-5.448952297,-0.4306903 42,-0.219120176\H,-5.8462650147,0.194840268,0.5788911314\H,-5.40996368 66,0.1635185902,-1.1310869445\O,-4.0928339388,-0.8127371978,0.13419461 48\C,-6.2465191405,-1.6987031841,-0.3992820749\H,-6.2652788378,-2.2824 793823,0.5205729675\H,-7.272958117,-1.4463256893,-0.6656965299\H,-5.82 76491362,-2.314051295,-1.1950706351\\Version=ES64L-G16RevC.01\State=1- A\HF=-1718.5217179\RMSD=4.100e-11\RMSF=2.693e-06\Dipole=-5.3627904,1.7 713322,-0.590968\Polar=0.,0.,0.,0.,0.,0.\Quadrupole=-12.8899224,4.5823 568,8.3075655,10.5763635,0.3256441,-5.6765986\PG=C01 [X(C11H16Cl1N1O5S 1)]\\@ The archive entry for this job was punched. GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 311 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 311 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 311 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 522 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 522 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 522 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 933 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 35 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 70 to matrix element file. Write BOND TYPES from file 0 offset 0 length 70 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 35 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 35 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 140 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 35 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 35 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 35 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 35 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 35 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 35 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 35 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 35 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 105 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 315 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 105 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 4876 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 349030 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 349030 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 349030 length 349030 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 349030 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 697225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 1047090 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 835 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 697225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 349030 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 349030 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 349030 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 349030 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 697225 to matrix element file. No 2e integrals to process. Job cpu time: 18 days 10 hours 12 minutes 35.0 seconds. Elapsed time: 0 days 3 hours 29 minutes 26.1 seconds. File lengths (MBytes): RWF= 2416 Int= 0 D2E= 0 Chk= 80 Scr= 16 Normal termination of Gaussian 16 at Tue Jan 30 13:08:14 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq --------------------------------------------------------------------- 1/5=1,7=10,8=2,10=4,11=1,29=7,30=1,38=1,40=1,71=5/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,27=14,30=1,70=2,71=2,74=-5,75=-7,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,6=10,38=6,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/5=1,7=10,8=2,10=4,11=1,30=1,71=5/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 No Z-Matrix found in chk file; cartesian coordinates used. C -1.016715209731 0.539155764425 1.523217503117 C -0.584479423623 1.861623380876 0.860170865827 C -0.031013329146 1.701758816524 -0.488462682106 C -0.678120090436 0.747600055696 -1.401246570834 C -1.078189676632 -0.578794835336 -0.734482936499 C -1.824181400884 -0.368615623786 0.594070066572 H -1.490227073437 2.468472593111 0.705661061457 H 0.088386890973 2.434835373999 1.495007260453 H -0.122277160699 -0.000157962493 1.834939439228 H -1.582801189519 0.773958731218 2.422638080304 H -0.072987332594 0.584277942919 -2.288057172591 H -1.682174481496 -1.159424865583 -1.429145131156 H -0.168701306491 -1.144778928338 -0.538479414315 H -1.943916953564 -1.342470449507 1.066419052892 C 1.142786093409 2.421640087410 -0.869389381581 H 1.331216170350 2.459040310703 -1.937343873596 H 1.283571348488 3.368420294668 -0.362626626826 N 2.246290380454 0.247649434233 -0.845606648979 C 2.284359608912 1.422603447168 -0.211886187096 O 2.914962878613 1.853752621128 0.719557939346 S 3.271589082024 -0.912611387519 -0.437906088343 Cl 2.717755232169 -1.359924943235 1.568204269880 O 2.917523503256 -2.093405487577 -1.169851083272 O 4.648726379898 -0.515869025724 -0.367424509313 H -1.589456661790 1.278265553636 -1.721974680395 C -3.212558880129 0.171745194154 0.317698241591 O -3.493282229630 1.348433139624 0.229204853004 C -5.448952297017 -0.430690342016 -0.219120176050 H -5.846265014690 0.194840267962 0.578891131439 H -5.409963686611 0.163518590201 -1.131086944516 O -4.092833938793 -0.812737197839 0.134194614769 C -6.246519140531 -1.698703184082 -0.399282074873 H -6.265278837835 -2.282479382332 0.520572967527 H -7.272958117048 -1.446325689305 -0.665696529919 H -5.827649136219 -2.314051294983 -1.195070635148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=2.00D-02 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016715 0.539156 1.523218 2 6 0 -0.584479 1.861623 0.860171 3 6 0 -0.031013 1.701759 -0.488463 4 6 0 -0.678120 0.747600 -1.401247 5 6 0 -1.078190 -0.578795 -0.734483 6 6 0 -1.824181 -0.368616 0.594070 7 1 0 -1.490227 2.468473 0.705661 8 1 0 0.088387 2.434835 1.495007 9 1 0 -0.122277 -0.000158 1.834939 10 1 0 -1.582801 0.773959 2.422638 11 1 0 -0.072987 0.584278 -2.288057 12 1 0 -1.682174 -1.159425 -1.429145 13 1 0 -0.168701 -1.144779 -0.538479 14 1 0 -1.943917 -1.342470 1.066419 15 6 0 1.142786 2.421640 -0.869389 16 1 0 1.331216 2.459040 -1.937344 17 1 0 1.283571 3.368420 -0.362627 18 7 0 2.246290 0.247649 -0.845607 19 6 0 2.284360 1.422603 -0.211886 20 8 0 2.914963 1.853753 0.719558 21 16 0 3.271589 -0.912611 -0.437906 22 17 0 2.717755 -1.359925 1.568204 23 8 0 2.917524 -2.093405 -1.169851 24 8 0 4.648726 -0.515869 -0.367425 25 1 0 -1.589457 1.278266 -1.721975 26 6 0 -3.212559 0.171745 0.317698 27 8 0 -3.493282 1.348433 0.229205 28 6 0 -5.448952 -0.430690 -0.219120 29 1 0 -5.846265 0.194840 0.578891 30 1 0 -5.409964 0.163519 -1.131087 31 8 0 -4.092834 -0.812737 0.134195 32 6 0 -6.246519 -1.698703 -0.399282 33 1 0 -6.265279 -2.282479 0.520573 34 1 0 -7.272958 -1.446326 -0.665697 35 1 0 -5.827649 -2.314051 -1.195071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541227 0.000000 3 C 2.523908 1.466524 0.000000 4 C 2.951370 2.522662 1.470490 0.000000 5 C 2.520080 2.956740 2.521513 1.537515 0.000000 6 C 1.529498 2.565470 2.945128 2.557476 1.538094 7 H 2.148226 1.101144 2.035457 2.839010 3.395531 8 H 2.194458 1.088273 2.117973 3.438398 3.926002 9 H 1.089977 2.151751 2.881501 3.367641 2.801878 10 H 1.088367 2.149643 3.426860 3.929534 3.471597 11 H 3.926636 3.435779 2.118742 1.085952 2.185581 12 H 3.470513 3.946218 3.434762 2.155376 1.088340 13 H 2.793807 3.341788 2.850305 2.141255 1.089002 14 H 2.146831 3.486664 3.917166 3.472753 2.139143 15 C 3.732527 2.507677 1.428684 2.530016 3.735444 16 H 4.601546 3.442802 2.128004 2.693299 4.059625 17 H 4.105175 2.693564 2.126436 3.434482 4.614835 18 N 4.042711 3.678022 2.725454 3.018421 3.427466 19 C 3.832513 3.093911 2.348483 3.262897 3.947840 20 O 4.222810 3.502275 3.187662 4.316437 4.896610 21 S 4.933882 4.924495 4.212442 4.391415 4.372638 22 Cl 4.189845 4.667380 4.599947 4.979083 4.507963 23 O 5.446213 5.659264 4.854012 4.588410 4.295267 24 O 6.065050 5.877576 5.180008 5.571394 5.739012 25 H 3.377216 2.831565 2.032153 1.102273 2.164534 26 C 2.531797 3.171241 3.621197 3.116049 2.495181 27 O 2.909086 3.020367 3.553476 3.308249 3.236599 28 C 4.860151 5.484767 5.828717 5.054368 4.403533 29 H 4.933037 5.526633 6.101410 5.562033 5.005797 30 H 5.146559 5.489441 5.631364 4.775404 4.412776 31 O 3.635864 4.470771 4.817549 4.056168 3.146015 32 C 6.004570 6.805942 7.085450 6.164041 5.298885 33 H 6.042710 7.039915 7.467153 6.640114 5.602107 34 H 6.919108 7.616203 7.898583 6.989008 6.255597 35 H 6.218920 7.010785 7.087102 5.994486 5.077462 6 7 8 9 10 6 C 0.000000 7 H 2.858854 0.000000 8 H 3.511259 1.765282 0.000000 9 H 2.138223 3.039851 2.467615 0.000000 10 H 2.169655 2.414116 2.532169 1.754359 0.000000 11 H 3.504475 3.810657 4.214520 4.164504 4.950370 12 H 2.176912 4.213773 4.960268 3.798872 4.310926 13 H 2.150747 4.043501 4.124900 2.635418 3.801243 14 H 1.088964 3.854772 4.310683 2.389728 2.539490 15 C 4.327833 3.068507 2.588881 3.844332 4.580516 16 H 4.935608 3.866019 3.650513 4.731852 5.508216 17 H 4.953669 3.105656 2.398093 4.260637 4.764979 18 N 4.361329 4.615198 3.862487 3.585645 5.061657 19 C 4.553915 4.022840 2.959796 3.464916 4.724023 20 O 5.235853 4.447895 2.988061 3.729060 4.929130 21 S 5.227598 5.950997 5.007427 4.185299 5.881525 22 Cl 4.749823 5.753931 4.617266 3.160047 4.876300 23 O 5.345099 6.614873 5.967449 4.759290 6.432782 24 O 6.545586 6.909744 5.742125 5.280042 6.948384 25 H 2.851557 2.705523 3.808121 4.054457 4.175187 26 C 1.515244 2.896877 4.171795 3.446943 2.729385 27 O 2.422247 2.343870 3.951061 3.969982 2.964980 28 C 3.715386 4.993182 6.466189 5.725206 4.834996 29 H 4.061388 4.915337 6.409129 5.863422 4.681015 30 H 4.014619 4.904161 6.502854 6.064959 5.258210 31 O 2.357014 4.226875 5.466365 4.395241 3.748979 32 C 4.723659 6.419390 7.797789 6.736701 5.985612 33 H 4.836489 6.738466 7.973183 6.683788 5.906375 34 H 5.695405 7.116618 8.597759 7.712122 6.844367 35 H 4.797239 6.730419 8.049095 6.861948 6.375136 11 12 13 14 15 11 H 0.000000 12 H 2.523433 0.000000 13 H 2.461670 1.756161 0.000000 14 H 4.297121 2.515920 2.401285 0.000000 15 C 2.620424 4.595406 3.814295 5.238666 0.000000 16 H 2.368443 4.736252 4.146575 5.848126 1.085095 17 H 3.646777 5.516746 4.744364 5.886539 1.083061 18 N 2.751914 4.213456 2.804526 4.872593 2.438139 19 C 3.251209 4.886920 3.565897 5.211336 1.653353 20 O 4.425513 5.901681 4.481388 5.826222 2.447010 21 S 4.104866 5.057988 3.449582 5.445115 3.979348 22 Cl 5.141879 5.327634 3.579949 4.688633 4.766825 23 O 4.166957 4.700721 3.289879 5.403555 4.860618 24 O 5.214761 6.451490 4.861316 6.797214 4.601363 25 H 1.761178 2.456966 3.048008 3.843051 3.082103 26 C 4.100860 2.676855 3.425105 2.112554 5.043831 27 O 4.314969 3.509927 4.225906 3.215964 4.883832 28 C 5.849073 4.022913 5.337880 3.843075 7.211772 29 H 6.457692 4.817250 5.939514 4.222479 7.476830 30 H 5.477128 3.966791 5.434488 4.371558 6.935858 31 O 4.896746 2.894046 3.995192 2.401563 6.235390 32 C 6.847771 4.710062 6.104595 4.559338 8.473492 33 H 7.379104 5.105634 6.291599 4.455977 8.884828 34 H 7.654736 5.649958 7.111792 5.604435 9.264308 35 H 6.535370 4.309630 5.815669 4.598008 8.433256 16 17 18 19 20 16 H 0.000000 17 H 1.819059 0.000000 18 N 2.630494 3.301410 0.000000 19 C 2.227081 2.193286 1.335503 0.000000 20 O 3.151786 2.475233 2.340177 1.204632 0.000000 21 S 4.169100 4.720711 1.601144 2.545375 3.019880 22 Cl 5.366177 5.304926 2.938207 3.331519 3.329687 23 O 4.881616 5.757860 2.456873 3.698772 4.376063 24 O 4.724469 5.139260 2.565798 3.061388 3.130906 25 H 3.157680 3.804059 4.067327 4.160247 5.155780 26 C 5.564425 5.558485 5.581942 5.662263 6.366880 27 O 5.403995 5.220052 5.942191 5.794929 6.446813 28 C 7.567927 7.731799 7.750445 7.952287 8.720945 29 H 7.935633 7.860829 8.217143 8.260738 8.918009 30 H 7.166797 7.460921 7.662037 7.850658 8.694031 31 O 6.664542 6.828956 6.501456 6.766470 7.520774 32 C 8.779211 9.076307 8.724409 9.085899 9.889616 33 H 9.286016 9.470895 8.984142 9.346681 10.070990 34 H 9.534190 9.822822 9.670471 9.988945 10.798295 35 H 8.636129 9.140728 8.477791 8.985206 9.872672 21 22 23 24 25 21 S 0.000000 22 Cl 2.128685 0.000000 23 O 1.433660 2.841628 0.000000 24 O 1.434880 2.861423 2.475797 0.000000 25 H 5.484391 6.028051 5.655606 6.630886 0.000000 26 C 6.617472 6.251272 6.702359 7.920986 2.831804 27 O 7.163857 6.906889 7.409591 8.374001 2.727009 28 C 8.736587 8.411487 8.582915 10.099127 4.480492 29 H 9.240973 8.760050 9.224866 10.561509 4.958650 30 H 8.775415 8.698670 8.627992 10.110489 4.023442 31 O 7.387286 6.981398 7.244706 8.760972 3.752939 32 C 9.550592 9.183898 9.204849 10.959310 5.683317 33 H 9.682307 9.090849 9.339012 11.091662 6.290567 34 H 10.560503 10.237780 10.223444 11.961659 6.390721 35 H 9.237612 9.031610 8.747992 10.661749 5.580739 26 27 28 29 30 26 C 0.000000 27 O 1.212943 0.000000 28 C 2.377511 2.681589 0.000000 29 H 2.646727 2.643782 1.089022 0.000000 30 H 2.632040 2.632125 1.089168 1.765040 0.000000 31 O 1.333328 2.244804 1.452532 2.070625 2.070952 32 C 3.635595 4.154558 1.508784 2.168532 2.168694 33 H 3.922177 4.577378 2.154683 2.513182 3.072857 34 H 4.480185 4.785131 2.134934 2.505569 2.505780 35 H 3.912333 4.570735 2.154748 3.072755 2.513346 31 32 33 34 35 31 O 0.000000 32 C 2.389120 0.000000 33 H 2.651216 1.089624 0.000000 34 H 3.339828 1.090068 1.766863 0.000000 35 H 2.651504 1.089672 1.770861 1.766947 0.000000 Stoichiometry C11H16ClNO5S Framework group C1[X(C11H16ClNO5S)] Deg. of freedom 99 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012459 0.516678 1.526606 2 6 0 -0.578865 1.846120 0.878564 3 6 0 -0.031990 1.701742 -0.474497 4 6 0 -0.686319 0.761434 -1.396460 5 6 0 -1.087744 -0.572087 -0.744898 6 6 0 -1.827067 -0.376520 0.589601 7 1 0 -1.483300 2.457816 0.735931 8 1 0 0.098724 2.408988 1.517619 9 1 0 -0.118406 -0.029464 1.827351 10 1 0 -1.573726 0.741777 2.431511 11 1 0 -0.085715 0.607522 -2.288019 12 1 0 -1.696746 -1.141828 -1.444179 13 1 0 -0.179248 -1.143464 -0.560269 14 1 0 -1.947878 -1.355948 1.050002 15 6 0 1.142445 2.422648 -0.851508 16 1 0 1.326198 2.473103 -1.919741 17 1 0 1.288613 3.362407 -0.333329 18 7 0 2.238899 0.244982 -0.860517 19 6 0 2.283673 1.411601 -0.212010 20 8 0 2.919866 1.828759 0.722001 21 16 0 3.262203 -0.923703 -0.472332 22 17 0 2.715919 -1.394862 1.530387 23 8 0 2.900978 -2.093886 -1.217697 24 8 0 4.640939 -0.532340 -0.403028 25 1 0 -1.597340 1.299098 -1.706245 26 6 0 -3.214890 0.171810 0.326455 27 8 0 -3.492142 1.350433 0.254282 28 6 0 -5.455638 -0.416489 -0.207877 29 1 0 -5.847306 0.200058 0.599857 30 1 0 -5.418795 0.189213 -1.112341 31 8 0 -4.099209 -0.807399 0.134375 32 6 0 -6.258166 -1.679512 -0.400614 33 1 0 -6.274711 -2.274948 0.511780 34 1 0 -7.284957 -1.420436 -0.659126 35 1 0 -5.844897 -2.285975 -1.206094 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6411070 0.1525749 0.1406671 Standard basis: def2TZVPP (5D, 7F) There are 948 symmetry adapted cartesian basis functions of A symmetry. There are 835 symmetry adapted basis functions of A symmetry. 835 basis functions, 1277 primitive gaussians, 948 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1854.9147042693 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 1854.8378570432 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 35. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 835 RedAO= T EigKep= 4.27D-05 NBF= 835 NBsUse= 835 1.00D-06 EigRej= -1.00D+00 NBFU= 835 Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-10 within 128 cycles. Requested convergence on MAX density matrix=1.00D-08. Requested convergence on energy=1.00D-08. No special actions if energy rises. Inv3: Mode=1 IEnd= 21115227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2617. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2619 1337. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2617. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2650 1648. Error on total polarization charges = 0.01178 SCF Done: E(RB3LYP) = -1718.52171789 A.U. after 1 cycles NFock= 1 Conv=0.33D-10 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 835 NBasis= 835 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 835 NOA= 81 NOB= 81 NVA= 754 NVB= 754 **** Warning!!: The largest alpha MO coefficient is 0.24944364D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 35 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.11D-14 1.00D-09 XBig12= 2.29D+02 7.93D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 5.18D+01 1.68D+00. 105 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 1.20D+00 1.55D-01. 105 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 9.08D-03 7.31D-03. 105 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 6.03D-05 8.33D-04. 101 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 1.71D-07 6.27D-05. 43 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 2.67D-10 2.95D-06. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 3.73D-13 1.03D-07. 3 vectors produced by pass 8 Test12= 6.11D-14 1.00D-09 XBig12= 5.96D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 675 with 108 vectors. Isotropic polarizability for W= 0.000000 234.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52161 -89.07756 -19.18925 -19.14037 -19.13842 Alpha occ. eigenvalues -- -19.13711 -19.13497 -14.33384 -10.32092 -10.31882 Alpha occ. eigenvalues -- -10.29790 -10.23944 -10.22275 -10.21520 -10.21348 Alpha occ. eigenvalues -- -10.21058 -10.20361 -10.20191 -10.17505 -9.45426 Alpha occ. eigenvalues -- -8.12201 -7.21514 -7.20751 -7.20722 -6.08669 Alpha occ. eigenvalues -- -6.08369 -6.08309 -1.13948 -1.12722 -1.08172 Alpha occ. eigenvalues -- -1.03968 -1.02723 -0.93530 -0.90394 -0.83949 Alpha occ. eigenvalues -- -0.82767 -0.79391 -0.79097 -0.75543 -0.68685 Alpha occ. eigenvalues -- -0.66998 -0.66838 -0.62799 -0.58939 -0.57461 Alpha occ. eigenvalues -- -0.55986 -0.53291 -0.52075 -0.51771 -0.51276 Alpha occ. eigenvalues -- -0.50713 -0.49739 -0.48944 -0.48557 -0.47482 Alpha occ. eigenvalues -- -0.47219 -0.45795 -0.45258 -0.43538 -0.43199 Alpha occ. eigenvalues -- -0.42692 -0.41905 -0.40899 -0.40503 -0.39473 Alpha occ. eigenvalues -- -0.39010 -0.38177 -0.37394 -0.36917 -0.36779 Alpha occ. eigenvalues -- -0.36015 -0.35747 -0.35347 -0.34462 -0.32900 Alpha occ. eigenvalues -- -0.32603 -0.30758 -0.30661 -0.29844 -0.29137 Alpha occ. eigenvalues -- -0.29007 Alpha virt. eigenvalues -- -0.13641 -0.05453 -0.01803 -0.00600 0.02049 Alpha virt. eigenvalues -- 0.03947 0.04293 0.05660 0.05870 0.07065 Alpha virt. eigenvalues -- 0.07278 0.07539 0.07968 0.08785 0.09100 Alpha virt. eigenvalues -- 0.09709 0.09973 0.10458 0.10675 0.11006 Alpha virt. eigenvalues -- 0.11232 0.11992 0.12741 0.13571 0.13727 Alpha virt. eigenvalues -- 0.13844 0.15050 0.15485 0.16072 0.16595 Alpha virt. eigenvalues -- 0.16671 0.18880 0.19073 0.19576 0.20117 Alpha virt. eigenvalues -- 0.21034 0.21443 0.21581 0.22358 0.22563 Alpha virt. eigenvalues -- 0.22925 0.23556 0.24851 0.26075 0.26199 Alpha virt. eigenvalues -- 0.26771 0.27448 0.28022 0.28887 0.29305 Alpha virt. eigenvalues -- 0.29525 0.30184 0.31131 0.31285 0.32205 Alpha virt. eigenvalues -- 0.32536 0.32981 0.33450 0.33833 0.34852 Alpha virt. eigenvalues -- 0.35074 0.35646 0.36254 0.36622 0.36920 Alpha virt. eigenvalues -- 0.37767 0.38187 0.38531 0.38776 0.39190 Alpha virt. eigenvalues -- 0.39485 0.39897 0.40206 0.40609 0.41087 Alpha virt. eigenvalues -- 0.41198 0.41614 0.41803 0.42126 0.42209 Alpha virt. eigenvalues -- 0.42404 0.42669 0.43207 0.44054 0.44422 Alpha virt. eigenvalues -- 0.44824 0.45128 0.45670 0.46104 0.46673 Alpha virt. eigenvalues -- 0.47075 0.47411 0.47967 0.48358 0.48460 Alpha virt. eigenvalues -- 0.49518 0.49660 0.50098 0.50729 0.51415 Alpha virt. eigenvalues -- 0.52267 0.53300 0.54130 0.54740 0.55063 Alpha virt. eigenvalues -- 0.55773 0.56400 0.57097 0.58061 0.59732 Alpha virt. eigenvalues -- 0.60054 0.60618 0.61462 0.62220 0.63341 Alpha virt. eigenvalues -- 0.63719 0.65068 0.65682 0.66322 0.67490 Alpha virt. eigenvalues -- 0.67859 0.68757 0.69061 0.70386 0.71108 Alpha virt. eigenvalues -- 0.72112 0.72519 0.73422 0.74300 0.74681 Alpha virt. eigenvalues -- 0.75236 0.76162 0.76782 0.77238 0.77836 Alpha virt. eigenvalues -- 0.78828 0.79324 0.80240 0.80931 0.81825 Alpha virt. eigenvalues -- 0.82474 0.84486 0.85116 0.85536 0.86069 Alpha virt. eigenvalues -- 0.86435 0.87086 0.88205 0.89073 0.89127 Alpha virt. eigenvalues -- 0.89727 0.90569 0.91099 0.92006 0.92627 Alpha virt. eigenvalues -- 0.92829 0.94346 0.94689 0.96541 0.96987 Alpha virt. eigenvalues -- 0.97236 0.97750 0.98637 0.99080 0.99531 Alpha virt. eigenvalues -- 1.00223 1.01115 1.01403 1.02129 1.02853 Alpha virt. eigenvalues -- 1.03342 1.03720 1.04909 1.05993 1.07688 Alpha virt. eigenvalues -- 1.08154 1.08925 1.09694 1.09797 1.10309 Alpha virt. eigenvalues -- 1.11843 1.12098 1.12634 1.13030 1.13429 Alpha virt. eigenvalues -- 1.14298 1.15175 1.16663 1.17688 1.17947 Alpha virt. eigenvalues -- 1.18361 1.18820 1.20695 1.21708 1.22617 Alpha virt. eigenvalues -- 1.23373 1.24082 1.25048 1.25542 1.26374 Alpha virt. eigenvalues -- 1.27051 1.27310 1.28119 1.29091 1.29693 Alpha virt. eigenvalues -- 1.30544 1.31537 1.32874 1.34463 1.34815 Alpha virt. eigenvalues -- 1.35515 1.36011 1.36072 1.37022 1.37620 Alpha virt. eigenvalues -- 1.38234 1.40135 1.40411 1.40665 1.41033 Alpha virt. eigenvalues -- 1.41413 1.42282 1.42992 1.43454 1.44540 Alpha virt. eigenvalues -- 1.44634 1.45307 1.45777 1.46194 1.46427 Alpha virt. eigenvalues -- 1.46981 1.47820 1.48658 1.48950 1.49565 Alpha virt. eigenvalues -- 1.50605 1.51741 1.51999 1.53376 1.53643 Alpha virt. eigenvalues -- 1.54901 1.55642 1.55776 1.56185 1.57568 Alpha virt. eigenvalues -- 1.57616 1.58049 1.58403 1.59809 1.60668 Alpha virt. eigenvalues -- 1.61503 1.62413 1.62709 1.63877 1.64929 Alpha virt. eigenvalues -- 1.65629 1.66724 1.66906 1.67952 1.69240 Alpha virt. eigenvalues -- 1.70286 1.71347 1.72959 1.73267 1.74342 Alpha virt. eigenvalues -- 1.75013 1.75521 1.77171 1.77714 1.78771 Alpha virt. eigenvalues -- 1.80253 1.81380 1.82511 1.83415 1.84828 Alpha virt. eigenvalues -- 1.86037 1.86343 1.87198 1.87434 1.89180 Alpha virt. eigenvalues -- 1.91572 1.92173 1.93018 1.93793 1.94144 Alpha virt. eigenvalues -- 1.95746 1.96215 1.96910 1.98259 1.99267 Alpha virt. eigenvalues -- 2.00505 2.01353 2.02231 2.02764 2.03653 Alpha virt. eigenvalues -- 2.05169 2.05555 2.05980 2.07559 2.09373 Alpha virt. eigenvalues -- 2.09658 2.10122 2.10446 2.12851 2.13785 Alpha virt. eigenvalues -- 2.15107 2.16367 2.17088 2.17356 2.18762 Alpha virt. eigenvalues -- 2.18838 2.19402 2.20977 2.21198 2.23215 Alpha virt. eigenvalues -- 2.23818 2.24767 2.26305 2.26752 2.26958 Alpha virt. eigenvalues -- 2.28009 2.28883 2.30050 2.31349 2.32313 Alpha virt. eigenvalues -- 2.33972 2.34756 2.37066 2.38376 2.39019 Alpha virt. eigenvalues -- 2.40162 2.41338 2.43469 2.43952 2.45312 Alpha virt. eigenvalues -- 2.46352 2.47053 2.47294 2.47771 2.49269 Alpha virt. eigenvalues -- 2.49896 2.50231 2.51293 2.51788 2.52669 Alpha virt. eigenvalues -- 2.53472 2.54873 2.55693 2.56156 2.56485 Alpha virt. eigenvalues -- 2.57538 2.59286 2.59546 2.61875 2.61980 Alpha virt. eigenvalues -- 2.64060 2.64876 2.66078 2.67872 2.69278 Alpha virt. eigenvalues -- 2.69936 2.70334 2.71805 2.72318 2.73752 Alpha virt. eigenvalues -- 2.74374 2.76297 2.78264 2.79289 2.79789 Alpha virt. eigenvalues -- 2.80044 2.81708 2.82513 2.82744 2.84429 Alpha virt. eigenvalues -- 2.84961 2.85992 2.86949 2.87137 2.88457 Alpha virt. eigenvalues -- 2.88885 2.89850 2.90824 2.91407 2.92474 Alpha virt. eigenvalues -- 2.92831 2.93573 2.94787 2.95446 2.96080 Alpha virt. eigenvalues -- 2.96497 2.97265 2.97989 2.98968 2.99790 Alpha virt. eigenvalues -- 3.00202 3.00791 3.01340 3.02411 3.03240 Alpha virt. eigenvalues -- 3.03902 3.04736 3.05988 3.06570 3.07118 Alpha virt. eigenvalues -- 3.08624 3.08841 3.09607 3.10069 3.11164 Alpha virt. eigenvalues -- 3.11448 3.12026 3.12979 3.13927 3.14146 Alpha virt. eigenvalues -- 3.15477 3.15728 3.16526 3.16656 3.17519 Alpha virt. eigenvalues -- 3.17874 3.17939 3.18537 3.19177 3.20392 Alpha virt. eigenvalues -- 3.20863 3.21141 3.22033 3.22290 3.23126 Alpha virt. eigenvalues -- 3.25497 3.26516 3.27401 3.28341 3.28770 Alpha virt. eigenvalues -- 3.29706 3.31001 3.31708 3.32236 3.32942 Alpha virt. eigenvalues -- 3.33819 3.34888 3.36040 3.36757 3.37985 Alpha virt. eigenvalues -- 3.38807 3.39182 3.40337 3.41119 3.41905 Alpha virt. eigenvalues -- 3.42846 3.43530 3.44206 3.45321 3.45953 Alpha virt. eigenvalues -- 3.47187 3.48546 3.49510 3.50413 3.51750 Alpha virt. eigenvalues -- 3.52062 3.52617 3.53594 3.54556 3.55941 Alpha virt. eigenvalues -- 3.56144 3.56970 3.58091 3.59640 3.60292 Alpha virt. eigenvalues -- 3.61696 3.62258 3.62902 3.63154 3.64122 Alpha virt. eigenvalues -- 3.66804 3.67000 3.67811 3.68229 3.68433 Alpha virt. eigenvalues -- 3.70061 3.71610 3.72666 3.73215 3.74015 Alpha virt. eigenvalues -- 3.74241 3.75692 3.76275 3.76782 3.77018 Alpha virt. eigenvalues -- 3.78201 3.80669 3.80863 3.81221 3.82331 Alpha virt. eigenvalues -- 3.83652 3.84251 3.84764 3.85939 3.87043 Alpha virt. eigenvalues -- 3.88183 3.89316 3.90528 3.90844 3.91517 Alpha virt. eigenvalues -- 3.93688 3.94108 3.94712 3.95772 3.96596 Alpha virt. eigenvalues -- 3.97060 3.98529 3.99582 4.01599 4.01873 Alpha virt. eigenvalues -- 4.03008 4.03794 4.04355 4.05459 4.05848 Alpha virt. eigenvalues -- 4.06550 4.07009 4.07930 4.08276 4.08642 Alpha virt. eigenvalues -- 4.09719 4.11117 4.11316 4.12637 4.12793 Alpha virt. eigenvalues -- 4.13417 4.14197 4.14948 4.16576 4.17368 Alpha virt. eigenvalues -- 4.18387 4.18868 4.20482 4.21691 4.23189 Alpha virt. eigenvalues -- 4.23784 4.24370 4.25341 4.26695 4.26865 Alpha virt. eigenvalues -- 4.27919 4.28084 4.28840 4.29922 4.31905 Alpha virt. eigenvalues -- 4.32635 4.33358 4.34093 4.35082 4.36087 Alpha virt. eigenvalues -- 4.37197 4.37625 4.38729 4.39624 4.40963 Alpha virt. eigenvalues -- 4.42448 4.45147 4.46615 4.47570 4.47787 Alpha virt. eigenvalues -- 4.50663 4.51802 4.53811 4.53901 4.55677 Alpha virt. eigenvalues -- 4.56301 4.57086 4.57658 4.60055 4.60556 Alpha virt. eigenvalues -- 4.61829 4.63361 4.64865 4.68397 4.68731 Alpha virt. eigenvalues -- 4.71891 4.72646 4.74661 4.75506 4.77967 Alpha virt. eigenvalues -- 4.78192 4.79025 4.79505 4.79978 4.80826 Alpha virt. eigenvalues -- 4.82703 4.84146 4.85247 4.85890 4.87727 Alpha virt. eigenvalues -- 4.89899 4.90095 4.91360 4.92735 4.93146 Alpha virt. eigenvalues -- 4.93846 4.95078 4.96156 4.97533 4.98550 Alpha virt. eigenvalues -- 4.99466 5.00871 5.02902 5.02940 5.03595 Alpha virt. eigenvalues -- 5.06602 5.06842 5.09439 5.10248 5.10934 Alpha virt. eigenvalues -- 5.11410 5.11645 5.11993 5.12370 5.13192 Alpha virt. eigenvalues -- 5.13770 5.15725 5.16851 5.17926 5.18539 Alpha virt. eigenvalues -- 5.18713 5.19708 5.20953 5.21672 5.22099 Alpha virt. eigenvalues -- 5.22658 5.24271 5.26767 5.27962 5.28489 Alpha virt. eigenvalues -- 5.31133 5.31708 5.32001 5.32857 5.32982 Alpha virt. eigenvalues -- 5.35322 5.35686 5.36110 5.36919 5.37406 Alpha virt. eigenvalues -- 5.38002 5.39527 5.40511 5.41558 5.42088 Alpha virt. eigenvalues -- 5.45269 5.46938 5.47085 5.48380 5.49955 Alpha virt. eigenvalues -- 5.50610 5.50983 5.51608 5.51722 5.53460 Alpha virt. eigenvalues -- 5.54815 5.55456 5.56027 5.57414 5.58611 Alpha virt. eigenvalues -- 5.59591 5.60537 5.61004 5.63028 5.63461 Alpha virt. eigenvalues -- 5.64789 5.66070 5.67770 5.68778 5.69213 Alpha virt. eigenvalues -- 5.70829 5.73183 5.74749 5.77802 5.78745 Alpha virt. eigenvalues -- 5.80004 5.82016 5.83904 5.87253 5.96932 Alpha virt. eigenvalues -- 6.05653 6.15328 6.21954 6.22285 6.26736 Alpha virt. eigenvalues -- 6.27854 6.29710 6.33335 6.36346 6.37432 Alpha virt. eigenvalues -- 6.40253 6.40980 6.43037 6.47645 6.57756 Alpha virt. eigenvalues -- 6.61455 6.63823 6.69262 6.70779 6.71494 Alpha virt. eigenvalues -- 6.71879 6.73120 6.81186 6.82163 6.86591 Alpha virt. eigenvalues -- 6.89657 6.90428 6.92170 6.96855 7.04940 Alpha virt. eigenvalues -- 7.05962 7.08057 7.09924 7.13628 7.17809 Alpha virt. eigenvalues -- 7.39123 7.46264 7.72072 7.84051 8.06562 Alpha virt. eigenvalues -- 8.07397 8.15554 8.16689 8.21189 9.14824 Alpha virt. eigenvalues -- 9.58124 9.99950 10.72287 10.76055 11.09729 Alpha virt. eigenvalues -- 22.76308 22.85544 23.17098 23.23703 23.31246 Alpha virt. eigenvalues -- 23.39129 23.44029 23.46865 23.48697 23.52704 Alpha virt. eigenvalues -- 23.61072 23.62585 24.86351 32.39370 43.52481 Alpha virt. eigenvalues -- 43.80930 43.98077 43.99627 44.31239 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991758 0.260072 -0.031363 0.014430 -0.039228 0.233980 2 C 0.260072 4.949590 0.273434 -0.056662 0.006922 -0.021129 3 C -0.031363 0.273434 5.334958 0.235249 -0.008590 -0.004626 4 C 0.014430 -0.056662 0.235249 5.005161 0.217567 -0.037423 5 C -0.039228 0.006922 -0.008590 0.217567 5.010992 0.273344 6 C 0.233980 -0.021129 -0.004626 -0.037423 0.273344 4.968289 7 H -0.029186 0.387426 -0.021905 -0.002921 0.000917 -0.000978 8 H -0.027201 0.427849 -0.037152 0.005316 -0.000381 0.004801 9 H 0.413403 -0.034306 -0.003821 -0.001533 -0.002689 -0.029573 10 H 0.427161 -0.037714 0.008494 -0.000032 0.006234 -0.032920 11 H -0.000180 0.005613 -0.034763 0.427014 -0.022586 0.004844 12 H 0.008717 -0.000637 0.006142 -0.029561 0.412015 -0.032706 13 H -0.004112 -0.003266 0.003493 -0.044783 0.411029 -0.026165 14 H -0.030708 0.007630 -0.001732 0.009689 -0.025560 0.424732 15 C -0.003729 -0.047817 0.179117 -0.031190 0.004030 0.002063 16 H -0.000388 0.006783 -0.028421 -0.008056 0.001252 -0.000120 17 H 0.001054 -0.007028 -0.019713 0.004463 -0.000153 -0.000156 18 N 0.008480 -0.006139 0.054380 -0.044480 0.001843 -0.002286 19 C -0.001879 0.002642 0.032729 -0.000780 -0.003259 0.000753 20 O -0.002214 0.004293 -0.004659 0.000210 -0.000015 0.000150 21 S -0.000147 -0.000421 0.003151 0.000350 -0.001435 0.000458 22 Cl -0.010229 0.001555 -0.001542 0.000220 -0.002320 0.002233 23 O -0.000082 0.000027 -0.000224 0.001107 -0.003929 0.000289 24 O -0.000020 0.000010 0.000319 -0.000024 -0.000084 0.000008 25 H 0.000542 -0.008301 -0.021133 0.389631 -0.024489 -0.003484 26 C -0.021661 -0.001669 0.006396 -0.004193 -0.003749 0.311886 27 O 0.007945 -0.018015 -0.000410 0.001169 -0.007633 -0.087989 28 C -0.000973 0.000064 0.000048 0.000002 0.000381 0.004045 29 H 0.000638 -0.000100 -0.000021 0.000144 -0.000448 -0.000003 30 H -0.000090 0.000066 0.000016 -0.000042 -0.000057 -0.000277 31 O 0.005955 -0.000497 -0.000390 0.003205 -0.012487 -0.066648 32 C -0.000065 -0.000000 0.000010 -0.000105 0.000279 0.001460 33 H 0.000003 0.000000 0.000000 0.000001 0.000018 -0.000245 34 H 0.000002 -0.000000 -0.000000 0.000003 -0.000017 0.000015 35 H 0.000025 -0.000001 -0.000003 0.000029 -0.000190 0.000055 7 8 9 10 11 12 1 C -0.029186 -0.027201 0.413403 0.427161 -0.000180 0.008717 2 C 0.387426 0.427849 -0.034306 -0.037714 0.005613 -0.000637 3 C -0.021905 -0.037152 -0.003821 0.008494 -0.034763 0.006142 4 C -0.002921 0.005316 -0.001533 -0.000032 0.427014 -0.029561 5 C 0.000917 -0.000381 -0.002689 0.006234 -0.022586 0.412015 6 C -0.000978 0.004801 -0.029573 -0.032920 0.004844 -0.032706 7 H 0.525061 -0.014532 0.004674 -0.004899 -0.000101 -0.000036 8 H -0.014532 0.537752 -0.002889 -0.002998 -0.000219 0.000066 9 H 0.004674 -0.002889 0.551261 -0.017471 -0.000118 -0.000148 10 H -0.004899 -0.002998 -0.017471 0.560372 0.000070 -0.000305 11 H -0.000101 -0.000219 -0.000118 0.000070 0.532759 -0.003291 12 H -0.000036 0.000066 -0.000148 -0.000305 -0.003291 0.556098 13 H -0.000078 -0.000272 0.002806 -0.000142 -0.004347 -0.017553 14 H -0.000046 -0.000141 -0.006140 -0.001599 -0.000109 -0.001444 15 C 0.005197 -0.007438 0.001695 -0.000504 -0.005961 -0.000372 16 H -0.000481 0.000568 -0.000034 0.000014 0.002829 -0.000042 17 H -0.000676 0.002456 -0.000088 -0.000023 0.000274 0.000010 18 N -0.000174 0.000253 -0.002710 0.000080 0.014958 0.000291 19 C 0.000333 -0.001382 0.001985 0.000005 -0.002418 0.000056 20 O -0.000105 0.009166 0.001253 -0.000029 0.000255 -0.000001 21 S 0.000001 0.000038 -0.000454 -0.000000 -0.000032 -0.000006 22 Cl -0.000002 0.000186 0.012705 0.000023 0.000200 -0.000004 23 O -0.000000 0.000004 0.000061 -0.000000 0.000321 -0.000041 24 O 0.000000 -0.000004 0.000040 0.000000 0.000026 -0.000000 25 H -0.001967 -0.000313 -0.000140 -0.000098 -0.015288 -0.004796 26 C -0.004653 -0.000343 0.006383 -0.005549 -0.000020 -0.007197 27 O 0.022844 0.001038 0.000138 0.002816 0.000325 0.000230 28 C 0.000033 -0.000004 0.000024 -0.000058 -0.000013 -0.000851 29 H 0.000019 -0.000001 0.000001 -0.000024 -0.000002 0.000150 30 H -0.000036 -0.000000 -0.000001 -0.000005 0.000016 -0.000170 31 O 0.000445 0.000018 -0.000113 0.000384 -0.000047 0.009887 32 C -0.000006 -0.000000 -0.000001 -0.000005 -0.000001 -0.000022 33 H 0.000000 0.000000 -0.000000 0.000001 0.000000 -0.000010 34 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000004 35 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000219 13 14 15 16 17 18 1 C -0.004112 -0.030708 -0.003729 -0.000388 0.001054 0.008480 2 C -0.003266 0.007630 -0.047817 0.006783 -0.007028 -0.006139 3 C 0.003493 -0.001732 0.179117 -0.028421 -0.019713 0.054380 4 C -0.044783 0.009689 -0.031190 -0.008056 0.004463 -0.044480 5 C 0.411029 -0.025560 0.004030 0.001252 -0.000153 0.001843 6 C -0.026165 0.424732 0.002063 -0.000120 -0.000156 -0.002286 7 H -0.000078 -0.000046 0.005197 -0.000481 -0.000676 -0.000174 8 H -0.000272 -0.000141 -0.007438 0.000568 0.002456 0.000253 9 H 0.002806 -0.006140 0.001695 -0.000034 -0.000088 -0.002710 10 H -0.000142 -0.001599 -0.000504 0.000014 -0.000023 0.000080 11 H -0.004347 -0.000109 -0.005961 0.002829 0.000274 0.014958 12 H -0.017553 -0.001444 -0.000372 -0.000042 0.000010 0.000291 13 H 0.561592 -0.007498 0.001822 -0.000103 -0.000090 0.003320 14 H -0.007498 0.559031 -0.000034 -0.000001 0.000001 -0.000055 15 C 0.001822 -0.000034 5.230225 0.409744 0.423039 -0.164064 16 H -0.000103 -0.000001 0.409744 0.497003 -0.015324 0.010460 17 H -0.000090 0.000001 0.423039 -0.015324 0.489568 0.004783 18 N 0.003320 -0.000055 -0.164064 0.010460 0.004783 7.039867 19 C 0.000988 -0.000016 0.173514 -0.012235 -0.018541 0.385607 20 O 0.000036 -0.000001 -0.103619 0.002934 0.005374 -0.092743 21 S 0.000624 0.000006 -0.003039 0.000000 0.000094 0.347063 22 Cl 0.002568 0.000310 -0.002080 0.000042 0.000070 -0.051100 23 O 0.006954 0.000000 -0.001371 -0.000023 0.000009 -0.065327 24 O 0.000088 0.000000 -0.001560 0.000184 0.000014 -0.057870 25 H 0.005503 -0.000029 0.004494 -0.000472 -0.000690 0.000774 26 C 0.003964 -0.033123 0.000044 0.000005 0.000018 0.000053 27 O -0.000557 0.003986 0.000508 0.000016 0.000006 0.000001 28 C 0.000038 -0.000278 0.000000 -0.000000 0.000000 0.000000 29 H 0.000010 -0.000087 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000026 0.000213 0.000001 -0.000000 -0.000000 0.000000 31 O -0.000113 0.010007 0.000002 0.000000 0.000000 -0.000000 32 C 0.000006 -0.000361 0.000000 -0.000000 -0.000000 -0.000000 33 H -0.000002 0.000103 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000009 -0.000000 -0.000000 0.000000 -0.000000 35 H 0.000003 0.000023 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.001879 -0.002214 -0.000147 -0.010229 -0.000082 -0.000020 2 C 0.002642 0.004293 -0.000421 0.001555 0.000027 0.000010 3 C 0.032729 -0.004659 0.003151 -0.001542 -0.000224 0.000319 4 C -0.000780 0.000210 0.000350 0.000220 0.001107 -0.000024 5 C -0.003259 -0.000015 -0.001435 -0.002320 -0.003929 -0.000084 6 C 0.000753 0.000150 0.000458 0.002233 0.000289 0.000008 7 H 0.000333 -0.000105 0.000001 -0.000002 -0.000000 0.000000 8 H -0.001382 0.009166 0.000038 0.000186 0.000004 -0.000004 9 H 0.001985 0.001253 -0.000454 0.012705 0.000061 0.000040 10 H 0.000005 -0.000029 -0.000000 0.000023 -0.000000 0.000000 11 H -0.002418 0.000255 -0.000032 0.000200 0.000321 0.000026 12 H 0.000056 -0.000001 -0.000006 -0.000004 -0.000041 -0.000000 13 H 0.000988 0.000036 0.000624 0.002568 0.006954 0.000088 14 H -0.000016 -0.000001 0.000006 0.000310 0.000000 0.000000 15 C 0.173514 -0.103619 -0.003039 -0.002080 -0.001371 -0.001560 16 H -0.012235 0.002934 0.000000 0.000042 -0.000023 0.000184 17 H -0.018541 0.005374 0.000094 0.000070 0.000009 0.000014 18 N 0.385607 -0.092743 0.347063 -0.051100 -0.065327 -0.057870 19 C 4.591711 0.675407 -0.030893 -0.001072 0.000488 0.004495 20 O 0.675407 7.819626 -0.010052 0.001123 -0.000223 -0.001368 21 S -0.030893 -0.010052 13.368220 0.253671 0.610328 0.597510 22 Cl -0.001072 0.001123 0.253671 17.137021 -0.056868 -0.051436 23 O 0.000488 -0.000223 0.610328 -0.056868 8.017547 -0.058229 24 O 0.004495 -0.001368 0.597510 -0.051436 -0.058229 8.006147 25 H 0.000520 -0.000042 -0.000017 -0.000003 -0.000008 0.000001 26 C -0.000043 -0.000005 0.000006 0.000051 -0.000009 0.000000 27 O -0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 31 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000542 -0.021661 0.007945 -0.000973 0.000638 -0.000090 2 C -0.008301 -0.001669 -0.018015 0.000064 -0.000100 0.000066 3 C -0.021133 0.006396 -0.000410 0.000048 -0.000021 0.000016 4 C 0.389631 -0.004193 0.001169 0.000002 0.000144 -0.000042 5 C -0.024489 -0.003749 -0.007633 0.000381 -0.000448 -0.000057 6 C -0.003484 0.311886 -0.087989 0.004045 -0.000003 -0.000277 7 H -0.001967 -0.004653 0.022844 0.000033 0.000019 -0.000036 8 H -0.000313 -0.000343 0.001038 -0.000004 -0.000001 -0.000000 9 H -0.000140 0.006383 0.000138 0.000024 0.000001 -0.000001 10 H -0.000098 -0.005549 0.002816 -0.000058 -0.000024 -0.000005 11 H -0.015288 -0.000020 0.000325 -0.000013 -0.000002 0.000016 12 H -0.004796 -0.007197 0.000230 -0.000851 0.000150 -0.000170 13 H 0.005503 0.003964 -0.000557 0.000038 0.000010 -0.000026 14 H -0.000029 -0.033123 0.003986 -0.000278 -0.000087 0.000213 15 C 0.004494 0.000044 0.000508 0.000000 -0.000000 0.000001 16 H -0.000472 0.000005 0.000016 -0.000000 -0.000000 -0.000000 17 H -0.000690 0.000018 0.000006 0.000000 0.000000 -0.000000 18 N 0.000774 0.000053 0.000001 0.000000 -0.000000 0.000000 19 C 0.000520 -0.000043 -0.000051 -0.000000 0.000000 -0.000000 20 O -0.000042 -0.000005 0.000000 -0.000000 -0.000000 -0.000000 21 S -0.000017 0.000006 0.000000 -0.000000 -0.000000 0.000000 22 Cl -0.000003 0.000051 0.000000 0.000000 -0.000000 0.000000 23 O -0.000008 -0.000009 0.000000 -0.000000 0.000000 0.000000 24 O 0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.536286 0.003097 0.007437 -0.000032 -0.000050 0.000237 26 C 0.003097 4.574033 0.583172 -0.037492 -0.005745 -0.001711 27 O 0.007437 0.583172 7.938863 -0.010537 0.007383 0.009378 28 C -0.000032 -0.037492 -0.010537 4.787979 0.415035 0.409539 29 H -0.000050 -0.005745 0.007383 0.415035 0.586804 -0.037878 30 H 0.000237 -0.001711 0.009378 0.409539 -0.037878 0.592540 31 O -0.000751 0.373627 -0.079284 0.215515 -0.035987 -0.040871 32 C 0.000030 0.000831 0.003692 0.301261 -0.032552 -0.030557 33 H 0.000001 0.000521 -0.000073 -0.034837 -0.007917 0.007814 34 H -0.000001 -0.000050 0.000159 -0.036398 -0.000975 -0.001253 35 H -0.000006 -0.000310 -0.000093 -0.033634 0.007670 -0.007914 31 32 33 34 35 1 C 0.005955 -0.000065 0.000003 0.000002 0.000025 2 C -0.000497 -0.000000 0.000000 -0.000000 -0.000001 3 C -0.000390 0.000010 0.000000 -0.000000 -0.000003 4 C 0.003205 -0.000105 0.000001 0.000003 0.000029 5 C -0.012487 0.000279 0.000018 -0.000017 -0.000190 6 C -0.066648 0.001460 -0.000245 0.000015 0.000055 7 H 0.000445 -0.000006 0.000000 -0.000000 0.000000 8 H 0.000018 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000113 -0.000001 -0.000000 0.000000 -0.000000 10 H 0.000384 -0.000005 0.000001 -0.000000 -0.000000 11 H -0.000047 -0.000001 0.000000 -0.000000 -0.000000 12 H 0.009887 -0.000022 -0.000010 0.000004 0.000219 13 H -0.000113 0.000006 -0.000002 0.000000 0.000003 14 H 0.010007 -0.000361 0.000103 0.000009 0.000023 15 C 0.000002 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000000 -0.000000 0.000000 0.000000 0.000000 18 N -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C -0.000001 0.000000 -0.000000 0.000000 0.000000 20 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 S -0.000000 0.000000 0.000000 -0.000000 -0.000000 22 Cl 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 O -0.000000 -0.000000 0.000000 -0.000000 0.000000 24 O -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000751 0.000030 0.000001 -0.000001 -0.000006 26 C 0.373627 0.000831 0.000521 -0.000050 -0.000310 27 O -0.079284 0.003692 -0.000073 0.000159 -0.000093 28 C 0.215515 0.301261 -0.034837 -0.036398 -0.033634 29 H -0.035987 -0.032552 -0.007917 -0.000975 0.007670 30 H -0.040871 -0.030557 0.007814 -0.001253 -0.007914 31 O 7.911594 -0.038722 0.001727 0.004298 0.001868 32 C -0.038722 4.814213 0.407319 0.406301 0.406419 33 H 0.001727 0.407319 0.581339 -0.019341 -0.025585 34 H 0.004298 0.406301 -0.019341 0.576260 -0.019384 35 H 0.001868 0.406419 -0.025585 -0.019384 0.582348 Mulliken charges: 1 1 C -0.170709 2 C -0.090274 3 C 0.082531 4 C -0.053176 5 C -0.187525 6 C 0.113323 7 H 0.135830 8 H 0.105754 9 H 0.105801 10 H 0.098723 11 H 0.099993 12 H 0.105307 13 H 0.104262 14 H 0.093222 15 C -0.062714 16 H 0.133866 17 H 0.131249 18 N -0.385264 19 C 0.201338 20 O -0.304753 21 S 0.864976 22 Cl -0.235322 23 O -0.450801 24 O -0.438246 25 H 0.133554 26 C 0.263435 27 O -0.386464 28 C 0.021139 29 H 0.103934 30 H 0.101067 31 O -0.262623 32 C -0.239424 33 H 0.089163 34 H 0.090368 35 H 0.088460 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033814 2 C 0.151310 3 C 0.082531 4 C 0.180371 5 C 0.022044 6 C 0.206545 15 C 0.202401 18 N -0.385264 19 C 0.201338 20 O -0.304753 21 S 0.864976 22 Cl -0.235322 23 O -0.450801 24 O -0.438246 26 C 0.263435 27 O -0.386464 28 C 0.226141 31 O -0.262623 32 C 0.028567 APT charges: 1 1 C 0.190731 2 C -0.331394 3 C 0.967150 4 C -0.266425 5 C 0.176883 6 C -0.076704 7 H 0.192092 8 H 0.033302 9 H -0.005814 10 H -0.012431 11 H 0.037172 12 H -0.008129 13 H 0.003303 14 H 0.007046 15 C -0.598205 16 H 0.090206 17 H 0.081586 18 N -1.468452 19 C 1.586281 20 O -0.976556 21 S 3.083998 22 Cl -0.693195 23 O -1.032417 24 O -1.048959 25 H 0.099079 26 C 1.393987 27 O -0.907683 28 C 0.653909 29 H -0.043053 30 H -0.044357 31 O -1.105879 32 C 0.041047 33 H -0.006342 34 H -0.005250 35 H -0.006524 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.172486 2 C -0.106000 3 C 0.967150 4 C -0.130175 5 C 0.172058 6 C -0.069658 15 C -0.426413 18 N -1.468452 19 C 1.586281 20 O -0.976556 21 S 3.083998 22 Cl -0.693195 23 O -1.032417 24 O -1.048959 26 C 1.393987 27 O -0.907683 28 C 0.566498 31 O -1.105879 32 C 0.022930 Electronic spatial extent (au): = 7664.0947 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.6226 Y= 4.5651 Z= -1.3826 Tot= 14.4335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -149.9642 YY= -126.4571 ZZ= -121.7530 XY= 14.2599 XZ= 0.7231 YZ= -7.7635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2394 YY= 6.2676 ZZ= 10.9718 XY= 14.2599 XZ= 0.7231 YZ= -7.7635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -294.8995 YYY= 30.4619 ZZZ= 0.8556 XYY= -8.3010 XXY= -22.7356 XXZ= -14.7583 XZZ= -17.0845 YZZ= 9.3625 YYZ= -2.8038 XYZ= -19.5611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.8247 YYYY= -1428.5728 ZZZZ= -743.2942 XXXY= 205.9960 XXXZ= 70.8587 YYYX= 35.5874 YYYZ= -32.7842 ZZZX= -9.0151 ZZZY= -11.2877 XXYY= -1632.7674 XXZZ= -1396.5937 YYZZ= -368.1053 XXYZ= -50.5714 YYXZ= -2.7716 ZZXY= 6.5073 N-N= 1.854837857043D+03 E-N=-7.760051526172D+03 KE= 1.713041722785D+03 Exact polarizability: 278.189 0.979 222.044 3.890 0.413 204.144 Approx polarizability: 316.547 2.917 278.552 10.425 5.722 268.958 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 48516 NPrTT= 136995 LenC2= 41040 LenP2D= 84445. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.2929 -7.0766 -0.0029 0.0004 0.0015 3.0084 Low frequencies --- 4.0628 11.3093 25.0031 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 459.9925569 113.4579330 325.1635958 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -18.9698 9.4026 24.9478 Red. masses -- 7.6222 4.8880 7.1067 Frc consts -- 0.0016 0.0003 0.0026 IR Inten -- 0.5856 0.8804 4.5200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.21 0.05 0.03 0.06 0.06 -0.11 -0.06 0.05 2 6 -0.04 0.15 -0.07 0.01 0.04 0.00 -0.04 -0.09 0.03 3 6 -0.02 0.02 -0.05 -0.02 -0.01 -0.01 -0.05 -0.12 0.03 4 6 -0.00 -0.07 0.03 -0.05 -0.05 0.04 -0.03 -0.15 0.05 5 6 0.02 -0.02 0.16 -0.02 -0.03 0.11 -0.08 -0.11 0.08 6 6 -0.01 0.10 0.12 0.01 0.03 0.11 -0.12 -0.04 0.05 7 1 -0.05 0.13 -0.13 0.01 0.03 0.01 -0.00 -0.04 0.02 8 1 -0.05 0.21 -0.11 0.03 0.06 -0.04 -0.01 -0.11 0.02 9 1 -0.03 0.25 0.12 0.03 0.07 0.07 -0.14 -0.09 0.08 10 1 -0.05 0.28 0.02 0.04 0.10 0.06 -0.11 -0.02 0.04 11 1 0.01 -0.15 0.05 -0.07 -0.08 0.04 -0.01 -0.19 0.07 12 1 0.05 -0.10 0.20 -0.04 -0.06 0.15 -0.07 -0.13 0.08 13 1 0.03 0.02 0.23 -0.02 -0.01 0.11 -0.10 -0.13 0.14 14 1 0.00 0.14 0.22 0.01 0.05 0.15 -0.19 -0.03 0.07 15 6 -0.01 -0.04 -0.09 -0.03 -0.03 -0.07 -0.08 -0.09 -0.00 16 1 0.02 -0.14 -0.09 -0.06 -0.07 -0.07 -0.10 -0.11 -0.01 17 1 0.04 -0.02 -0.15 -0.01 -0.01 -0.10 -0.10 -0.08 -0.02 18 7 0.09 -0.01 -0.08 -0.03 -0.03 -0.02 0.02 -0.04 0.01 19 6 -0.05 -0.07 0.01 -0.02 -0.01 -0.06 -0.03 -0.04 -0.00 20 8 -0.20 -0.09 0.12 0.00 0.01 -0.09 -0.05 0.00 -0.01 21 16 0.09 0.01 -0.03 -0.02 -0.02 -0.01 0.11 0.03 -0.01 22 17 -0.13 -0.13 -0.12 0.02 0.04 0.02 0.21 0.01 0.00 23 8 0.23 0.03 -0.14 -0.04 -0.04 0.03 0.18 0.00 0.00 24 8 0.06 0.06 0.16 -0.02 -0.02 -0.06 0.09 0.13 -0.06 25 1 -0.01 -0.12 -0.03 -0.05 -0.07 0.04 -0.01 -0.14 -0.00 26 6 -0.01 0.05 0.05 -0.00 0.02 0.12 -0.09 0.02 -0.01 27 8 -0.04 0.04 -0.02 -0.05 0.02 0.29 -0.02 0.04 -0.05 28 6 0.02 -0.03 -0.01 0.05 0.00 -0.09 -0.10 0.14 -0.06 29 1 -0.02 -0.00 -0.05 -0.02 -0.13 -0.02 -0.09 0.19 -0.10 30 1 0.04 -0.07 -0.03 0.07 0.13 0.00 -0.04 0.11 -0.08 31 8 0.02 0.02 0.06 0.05 0.01 -0.07 -0.14 0.07 -0.01 32 6 0.06 -0.06 0.03 0.12 -0.01 -0.31 -0.18 0.18 -0.05 33 1 0.05 -0.02 0.05 0.09 -0.14 -0.40 -0.24 0.21 -0.03 34 1 0.07 -0.10 -0.02 0.12 -0.01 -0.33 -0.15 0.24 -0.09 35 1 0.11 -0.09 0.07 0.19 0.13 -0.38 -0.19 0.13 -0.02 4 5 6 A A A Frequencies -- 39.3945 54.2567 65.3040 Red. masses -- 6.7753 5.5461 2.9815 Frc consts -- 0.0062 0.0096 0.0075 IR Inten -- 3.3307 4.2998 1.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.18 0.05 0.06 0.01 -0.14 0.00 -0.01 -0.01 2 6 -0.09 0.16 0.00 -0.03 0.06 -0.12 0.00 -0.00 -0.00 3 6 -0.01 0.09 0.04 -0.02 0.06 -0.11 0.00 -0.00 -0.00 4 6 0.02 0.06 0.05 -0.06 0.11 -0.14 -0.00 0.01 -0.01 5 6 0.04 0.07 0.10 -0.07 0.09 -0.18 -0.01 0.00 -0.01 6 6 -0.03 0.11 0.05 0.01 0.04 -0.12 -0.00 -0.00 -0.01 7 1 -0.09 0.14 -0.08 -0.07 -0.00 -0.09 0.00 -0.00 -0.01 8 1 -0.13 0.20 0.01 -0.05 0.07 -0.11 0.00 -0.01 -0.00 9 1 -0.11 0.22 0.13 0.09 0.02 -0.22 0.00 -0.01 -0.02 10 1 -0.16 0.22 0.01 0.11 -0.04 -0.09 0.01 -0.01 -0.00 11 1 0.04 0.03 0.07 -0.07 0.12 -0.15 -0.01 0.01 -0.01 12 1 0.08 0.02 0.10 -0.13 0.15 -0.17 -0.02 0.01 -0.02 13 1 0.05 0.11 0.16 -0.08 0.05 -0.26 -0.02 -0.00 -0.02 14 1 -0.01 0.13 0.10 0.06 0.02 -0.16 -0.00 -0.00 -0.01 15 6 0.03 0.03 0.08 0.04 -0.01 -0.07 0.00 -0.00 -0.00 16 1 0.07 0.02 0.09 0.11 -0.05 -0.06 0.00 0.00 -0.00 17 1 0.08 0.02 0.09 0.07 -0.01 -0.08 0.00 -0.00 -0.00 18 7 -0.05 -0.02 0.07 -0.02 -0.06 0.04 -0.00 -0.00 0.00 19 6 -0.01 -0.04 0.09 -0.06 -0.07 0.05 0.00 0.00 -0.00 20 8 -0.00 -0.07 0.10 -0.16 -0.09 0.13 0.01 0.00 -0.01 21 16 -0.04 -0.05 -0.04 0.03 -0.02 0.04 0.00 0.00 0.00 22 17 0.20 -0.04 0.02 0.12 -0.05 0.05 0.00 -0.00 0.00 23 8 -0.15 -0.04 -0.00 0.07 -0.04 0.05 0.01 0.00 -0.00 24 8 -0.02 -0.07 -0.21 0.01 0.06 -0.00 0.00 0.00 0.00 25 1 0.01 0.02 0.02 -0.05 0.13 -0.11 -0.00 0.01 0.00 26 6 -0.03 0.04 -0.05 -0.02 0.02 0.02 -0.00 0.00 0.00 27 8 -0.07 0.03 -0.19 -0.08 0.02 0.19 0.04 0.00 -0.16 28 6 0.01 -0.10 -0.10 -0.05 -0.01 0.14 -0.05 0.00 0.20 29 1 -0.06 -0.02 -0.19 0.00 -0.14 0.26 -0.15 -0.24 0.34 30 1 0.04 -0.20 -0.16 -0.16 0.12 0.22 -0.03 0.25 0.37 31 8 0.01 -0.01 0.02 0.01 0.01 -0.05 -0.05 0.00 0.20 32 6 0.07 -0.15 -0.00 -0.00 -0.02 0.03 0.05 -0.00 -0.20 33 1 0.04 -0.05 0.06 0.12 -0.15 -0.05 0.05 -0.27 -0.37 34 1 0.08 -0.22 -0.09 -0.04 -0.03 0.18 0.05 -0.01 -0.18 35 1 0.15 -0.23 0.09 -0.06 0.12 -0.10 0.14 0.26 -0.35 7 8 9 A A A Frequencies -- 80.1480 94.2620 113.2204 Red. masses -- 10.7535 8.0387 2.9948 Frc consts -- 0.0407 0.0421 0.0226 IR Inten -- 2.8971 1.1477 0.4640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.01 -0.13 0.02 0.01 0.05 -0.06 0.01 2 6 -0.04 0.06 -0.01 -0.00 -0.00 0.05 0.06 -0.03 0.07 3 6 0.02 0.03 0.02 0.06 0.00 0.08 -0.02 0.03 0.03 4 6 -0.01 0.07 -0.00 0.05 0.05 0.04 -0.12 0.12 0.01 5 6 -0.09 0.08 -0.02 -0.05 0.06 -0.01 -0.10 0.09 -0.06 6 6 -0.10 0.08 -0.03 -0.11 0.05 -0.04 -0.01 0.01 0.00 7 1 -0.03 0.07 -0.07 0.05 0.07 0.02 0.07 0.01 0.16 8 1 -0.07 0.06 0.02 -0.00 -0.06 0.10 0.12 -0.10 0.07 9 1 -0.14 0.06 0.03 -0.18 -0.03 0.08 0.05 -0.10 -0.07 10 1 -0.14 0.11 -0.04 -0.18 0.05 -0.03 0.11 -0.10 0.06 11 1 -0.01 0.05 0.01 0.08 0.03 0.06 -0.20 0.17 -0.05 12 1 -0.11 0.12 -0.04 -0.03 0.09 -0.05 -0.16 0.15 -0.06 13 1 -0.12 0.04 -0.02 -0.08 0.01 0.03 -0.10 0.06 -0.16 14 1 -0.08 0.08 -0.03 -0.11 0.04 -0.06 -0.00 -0.01 -0.05 15 6 0.06 -0.00 0.05 0.08 -0.02 0.11 -0.00 -0.02 0.01 16 1 0.03 0.04 0.04 0.05 0.05 0.11 -0.04 0.00 -0.00 17 1 0.04 -0.00 0.05 0.11 -0.05 0.16 0.06 -0.03 0.02 18 7 -0.07 -0.06 0.14 0.21 0.03 -0.17 -0.03 -0.06 -0.05 19 6 0.14 0.05 -0.06 0.12 -0.06 -0.02 -0.02 -0.06 -0.04 20 8 0.42 0.18 -0.31 0.07 -0.15 0.06 0.00 -0.09 -0.04 21 16 0.04 -0.00 0.05 0.10 -0.04 -0.05 0.02 -0.01 0.00 22 17 0.01 -0.21 0.00 -0.06 0.23 -0.03 -0.01 0.04 0.01 23 8 0.15 0.02 -0.05 0.03 -0.06 0.03 0.09 -0.06 0.03 24 8 0.00 0.09 0.13 0.14 -0.18 -0.02 -0.01 0.06 0.02 25 1 0.02 0.12 -0.01 0.09 0.10 0.00 -0.13 0.17 0.13 26 6 -0.12 0.05 -0.01 -0.12 0.03 -0.03 -0.01 0.03 0.05 27 8 -0.18 0.04 0.07 -0.17 0.02 0.07 0.01 0.03 -0.04 28 6 -0.11 -0.09 0.03 -0.14 -0.07 0.08 0.03 -0.02 -0.12 29 1 -0.12 -0.15 0.08 -0.12 -0.20 0.18 -0.08 0.12 -0.29 30 1 -0.21 -0.05 0.05 -0.27 0.03 0.14 0.16 -0.18 -0.23 31 8 -0.07 0.00 -0.05 -0.08 -0.00 -0.08 -0.02 0.03 0.12 32 6 -0.02 -0.15 0.02 -0.05 -0.12 0.01 0.06 -0.06 -0.02 33 1 0.09 -0.19 -0.00 0.11 -0.23 -0.06 -0.12 0.13 0.11 34 1 -0.06 -0.23 0.09 -0.11 -0.18 0.16 0.11 -0.11 -0.28 35 1 -0.01 -0.08 -0.03 -0.09 0.02 -0.11 0.23 -0.23 0.20 10 11 12 A A A Frequencies -- 141.7065 151.2370 187.8035 Red. masses -- 4.5517 3.3027 3.3193 Frc consts -- 0.0539 0.0445 0.0690 IR Inten -- 6.1448 4.0666 3.5627 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 -0.04 0.01 0.05 -0.04 0.02 -0.03 -0.05 2 6 0.10 -0.09 -0.04 -0.11 0.08 -0.08 -0.13 0.01 -0.08 3 6 0.06 -0.09 -0.05 -0.02 0.05 -0.04 0.02 -0.04 -0.00 4 6 0.05 -0.10 -0.04 -0.01 0.04 -0.03 0.17 -0.12 -0.04 5 6 -0.13 -0.04 -0.04 -0.01 0.03 -0.03 -0.01 -0.06 -0.03 6 6 -0.07 0.02 -0.01 0.03 -0.02 0.00 -0.00 -0.01 -0.03 7 1 0.13 -0.03 -0.01 -0.18 -0.05 -0.15 -0.24 -0.17 -0.20 8 1 0.14 -0.12 -0.05 -0.20 0.18 -0.06 -0.29 0.16 -0.05 9 1 0.02 -0.14 -0.10 0.06 0.12 -0.07 0.08 0.02 -0.13 10 1 0.12 -0.04 -0.00 0.03 0.03 -0.02 0.07 -0.08 -0.01 11 1 0.09 -0.17 -0.00 -0.01 0.02 -0.03 0.34 -0.21 0.09 12 1 -0.22 0.05 -0.03 -0.03 0.05 -0.03 -0.05 -0.00 -0.04 13 1 -0.21 -0.17 -0.07 -0.01 0.02 -0.07 -0.07 -0.16 -0.01 14 1 -0.12 0.03 -0.02 0.13 -0.03 0.01 -0.04 -0.00 -0.03 15 6 0.02 -0.02 -0.07 0.03 0.01 0.01 0.03 0.01 0.12 16 1 0.04 -0.06 -0.07 0.06 0.00 0.02 0.11 0.08 0.13 17 1 -0.09 0.03 -0.12 0.01 0.01 0.01 -0.02 -0.03 0.19 18 7 0.10 0.10 0.05 0.07 0.03 0.01 -0.09 -0.03 0.03 19 6 0.04 0.10 0.04 0.05 0.02 0.02 -0.00 -0.05 0.05 20 8 -0.06 0.14 0.09 0.05 0.04 0.01 0.09 -0.11 0.02 21 16 0.01 0.02 0.01 0.03 -0.01 0.00 -0.03 0.02 -0.02 22 17 0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.04 0.05 -0.01 23 8 -0.12 0.09 -0.04 -0.02 0.02 -0.02 0.04 -0.02 -0.00 24 8 0.05 -0.12 0.01 0.05 -0.09 0.01 -0.06 0.12 -0.05 25 1 0.13 -0.01 -0.13 -0.01 0.03 -0.04 0.25 -0.11 -0.26 26 6 -0.06 0.09 0.05 -0.02 -0.11 0.08 0.00 0.04 0.02 27 8 -0.04 0.10 0.05 -0.05 -0.12 0.06 0.01 0.05 0.06 28 6 -0.05 -0.02 -0.06 0.03 -0.00 -0.05 0.00 0.02 -0.01 29 1 -0.17 0.04 -0.17 0.00 0.13 -0.17 -0.06 0.05 -0.05 30 1 0.00 -0.13 -0.13 0.24 -0.09 -0.10 0.03 -0.02 -0.03 31 8 -0.06 0.09 0.10 -0.04 -0.11 0.15 -0.01 0.06 0.06 32 6 0.08 -0.12 0.00 -0.13 0.11 -0.06 0.06 -0.02 0.01 33 1 -0.01 0.02 0.10 -0.48 0.24 0.02 -0.04 0.07 0.06 34 1 0.10 -0.26 -0.21 -0.02 0.27 -0.35 0.09 -0.09 -0.17 35 1 0.28 -0.21 0.17 -0.05 -0.08 0.12 0.21 -0.08 0.13 13 14 15 A A A Frequencies -- 203.7799 249.9671 267.0452 Red. masses -- 3.8265 1.5971 3.1846 Frc consts -- 0.0936 0.0588 0.1338 IR Inten -- 21.1600 0.4249 15.4258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.01 0.06 0.01 0.00 0.06 -0.04 -0.00 2 6 0.25 -0.04 0.01 0.01 0.01 -0.03 -0.02 0.02 0.06 3 6 0.17 -0.02 -0.03 0.02 -0.03 -0.02 0.01 0.08 0.07 4 6 0.12 -0.02 0.00 -0.03 -0.01 0.00 0.19 -0.02 0.04 5 6 0.04 0.02 0.02 -0.10 -0.00 0.00 0.01 0.03 -0.01 6 6 -0.01 0.04 -0.00 -0.01 0.01 0.06 -0.00 0.02 -0.01 7 1 0.41 0.22 0.05 -0.01 -0.03 -0.04 -0.06 -0.03 0.08 8 1 0.39 -0.20 0.01 -0.00 0.05 -0.04 -0.06 0.05 0.09 9 1 -0.14 -0.02 0.17 0.08 0.01 -0.07 0.10 -0.06 -0.13 10 1 -0.13 0.20 -0.08 0.13 0.00 0.05 0.15 -0.13 0.07 11 1 0.10 -0.06 -0.00 -0.06 -0.05 -0.01 0.38 -0.08 0.18 12 1 0.05 0.03 0.00 -0.19 0.07 0.03 -0.03 0.12 -0.05 13 1 0.01 -0.01 0.06 -0.13 -0.08 -0.08 -0.07 -0.08 -0.00 14 1 0.04 0.04 0.01 0.01 0.02 0.07 -0.00 0.01 -0.03 15 6 0.13 0.03 -0.08 0.04 -0.04 0.00 -0.07 0.14 -0.00 16 1 0.12 0.00 -0.08 0.07 -0.07 0.01 -0.14 0.18 -0.01 17 1 0.12 0.04 -0.10 -0.00 -0.02 -0.03 0.05 0.08 0.06 18 7 -0.07 -0.00 0.01 -0.01 -0.00 0.05 0.03 0.01 -0.15 19 6 0.02 0.01 -0.01 0.02 0.00 0.05 -0.04 -0.00 -0.12 20 8 -0.01 -0.07 0.05 0.04 -0.01 0.04 -0.10 -0.00 -0.09 21 16 -0.05 0.02 0.00 0.00 0.01 -0.00 -0.02 -0.00 0.01 22 17 -0.01 0.00 -0.00 -0.02 0.02 -0.01 0.05 -0.05 0.02 23 8 0.00 0.00 0.02 0.00 0.02 -0.02 -0.01 -0.03 0.05 24 8 -0.08 0.14 -0.04 -0.00 0.02 -0.03 -0.02 -0.02 0.09 25 1 0.16 0.05 -0.01 -0.01 0.03 0.02 0.29 0.01 -0.22 26 6 -0.05 -0.05 0.01 -0.01 -0.01 0.04 -0.02 0.01 0.02 27 8 -0.09 -0.06 0.02 -0.02 -0.01 -0.04 -0.06 0.00 -0.00 28 6 -0.03 -0.05 -0.00 0.04 -0.01 -0.07 0.01 -0.02 -0.06 29 1 -0.03 -0.03 -0.02 0.03 0.05 -0.12 -0.03 0.05 -0.13 30 1 0.02 -0.05 0.00 0.09 -0.07 -0.11 0.08 -0.08 -0.10 31 8 -0.04 -0.08 0.04 0.01 -0.03 0.03 -0.02 -0.01 0.06 32 6 -0.12 0.01 -0.04 -0.02 0.01 -0.00 -0.04 0.00 -0.01 33 1 -0.30 0.05 -0.02 0.40 -0.17 -0.12 0.20 -0.11 -0.08 34 1 -0.06 0.12 -0.17 -0.14 0.06 0.52 -0.11 0.05 0.31 35 1 -0.09 -0.06 0.03 -0.38 0.18 -0.31 -0.27 0.09 -0.20 16 17 18 A A A Frequencies -- 278.7730 288.9683 300.3076 Red. masses -- 12.2845 2.6984 6.6571 Frc consts -- 0.5625 0.1328 0.3537 IR Inten -- 15.3295 20.4370 41.1380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.00 0.15 -0.02 0.01 -0.11 0.02 0.00 2 6 0.02 -0.04 -0.08 0.02 0.04 0.04 0.03 -0.01 0.06 3 6 0.01 -0.07 -0.07 0.01 0.01 0.03 -0.00 0.04 0.02 4 6 -0.10 -0.02 -0.05 0.03 -0.03 0.05 0.11 0.02 -0.03 5 6 0.01 -0.04 0.02 -0.10 0.00 0.02 0.10 0.03 -0.06 6 6 -0.00 -0.03 0.01 -0.00 0.05 0.06 0.02 -0.01 -0.09 7 1 0.05 0.00 -0.13 -0.03 -0.03 0.08 0.13 0.15 0.14 8 1 0.03 -0.04 -0.10 0.01 0.07 0.02 0.13 -0.14 0.07 9 1 -0.10 0.05 0.14 0.20 -0.05 -0.22 -0.18 0.01 0.18 10 1 -0.15 0.14 -0.08 0.32 -0.12 0.14 -0.28 0.04 -0.11 11 1 -0.22 -0.00 -0.13 0.09 -0.08 0.10 0.22 0.04 0.05 12 1 0.05 -0.12 0.04 -0.23 0.12 0.03 0.16 0.00 -0.09 13 1 0.06 0.05 0.04 -0.17 -0.13 -0.07 0.10 0.06 0.00 14 1 0.01 -0.02 0.03 -0.03 0.07 0.08 0.04 -0.02 -0.13 15 6 0.07 -0.05 0.03 -0.02 -0.00 -0.01 -0.07 0.04 -0.03 16 1 0.10 0.04 0.03 -0.01 -0.07 -0.02 -0.04 -0.03 -0.03 17 1 -0.03 -0.06 0.08 0.03 0.01 -0.05 0.06 0.01 -0.04 18 7 -0.05 0.03 -0.17 -0.04 -0.04 0.05 -0.14 -0.15 0.25 19 6 0.01 -0.03 -0.06 -0.02 -0.03 0.03 -0.08 -0.08 0.09 20 8 0.11 -0.28 -0.02 -0.01 0.02 -0.01 -0.09 0.18 -0.03 21 16 -0.12 0.04 -0.02 -0.01 -0.03 -0.01 0.01 -0.13 0.00 22 17 0.18 0.08 0.10 0.01 0.04 -0.00 0.01 0.13 -0.05 23 8 -0.10 0.24 -0.35 0.02 0.02 -0.10 0.13 -0.02 -0.23 24 8 -0.12 -0.08 0.47 -0.01 -0.03 0.05 0.00 -0.12 0.05 25 1 -0.16 -0.04 0.11 0.09 0.03 -0.05 0.14 -0.00 -0.16 26 6 0.01 -0.01 0.01 -0.00 0.02 -0.02 0.01 -0.01 -0.00 27 8 0.06 -0.00 0.03 -0.10 -0.00 -0.09 0.02 -0.00 0.07 28 6 -0.01 0.02 -0.02 0.03 -0.03 0.08 0.01 0.01 -0.05 29 1 -0.04 0.04 -0.05 0.13 -0.13 0.21 -0.06 0.10 -0.15 30 1 0.01 -0.01 -0.04 -0.08 0.08 0.16 0.11 -0.07 -0.11 31 8 -0.02 0.02 0.03 0.08 -0.04 -0.12 -0.04 0.01 0.11 32 6 0.03 -0.01 0.00 -0.04 0.03 -0.00 0.02 -0.00 -0.00 33 1 0.14 -0.03 -0.01 -0.38 0.10 0.04 0.23 -0.06 -0.03 34 1 -0.01 -0.06 0.10 0.07 0.13 -0.33 -0.04 -0.03 0.22 35 1 -0.01 0.03 -0.04 0.11 -0.09 0.16 -0.10 0.06 -0.12 19 20 21 A A A Frequencies -- 309.3056 330.6937 343.0719 Red. masses -- 2.3764 23.6697 4.6798 Frc consts -- 0.1339 1.5251 0.3245 IR Inten -- 2.2407 50.8682 23.6533 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.07 -0.05 -0.04 0.00 0.01 0.01 0.07 0.01 2 6 0.01 0.01 -0.02 0.00 -0.00 0.04 -0.03 0.10 0.00 3 6 -0.00 0.06 -0.03 -0.01 0.01 0.04 0.05 0.05 0.05 4 6 -0.03 0.02 0.02 0.07 0.00 0.00 0.06 0.02 0.09 5 6 0.16 -0.01 0.10 -0.00 0.02 -0.03 -0.12 0.02 -0.03 6 6 0.00 -0.00 0.01 0.00 0.01 -0.03 0.03 -0.08 0.07 7 1 -0.07 -0.09 0.04 0.02 0.03 0.04 -0.06 0.03 -0.09 8 1 -0.02 0.05 -0.02 0.02 -0.02 0.04 -0.11 0.16 0.04 9 1 0.22 -0.10 -0.31 -0.06 0.00 0.06 0.04 0.14 0.04 10 1 0.37 -0.16 0.10 -0.10 0.00 -0.02 -0.01 0.07 0.00 11 1 -0.11 0.06 -0.04 0.16 -0.00 0.06 0.08 -0.03 0.11 12 1 0.38 -0.21 0.07 -0.03 0.06 -0.05 -0.30 0.24 -0.05 13 1 0.26 0.20 0.28 -0.03 -0.03 -0.04 -0.20 -0.18 -0.24 14 1 -0.03 0.00 0.02 0.00 0.00 -0.05 0.15 -0.08 0.10 15 6 0.03 0.01 -0.03 -0.02 0.01 -0.02 0.06 0.01 -0.05 16 1 0.05 -0.03 -0.02 -0.10 -0.00 -0.04 0.00 -0.11 -0.07 17 1 0.05 0.02 -0.05 0.03 0.01 -0.04 0.12 0.06 -0.16 18 7 -0.01 -0.01 0.03 0.03 -0.00 -0.08 -0.00 -0.01 0.00 19 6 0.01 -0.01 0.02 -0.04 0.00 -0.07 0.01 0.01 -0.02 20 8 0.02 -0.00 0.01 -0.07 -0.02 -0.05 -0.03 0.02 0.00 21 16 0.00 -0.01 -0.00 0.09 0.04 -0.23 -0.01 -0.01 -0.01 22 17 -0.01 0.01 0.01 -0.19 -0.10 0.63 0.00 0.01 0.01 23 8 0.01 0.01 -0.03 0.15 0.13 -0.40 0.02 -0.01 -0.02 24 8 -0.00 0.00 -0.01 0.12 -0.02 -0.37 -0.02 0.01 0.00 25 1 -0.13 -0.09 0.12 0.11 0.02 -0.10 0.13 0.12 0.03 26 6 -0.04 0.03 -0.00 0.00 0.00 -0.01 0.04 -0.08 0.04 27 8 -0.02 0.03 0.01 -0.03 -0.00 0.01 0.34 -0.02 0.03 28 6 -0.11 -0.03 -0.04 0.03 0.00 0.00 -0.18 -0.04 -0.02 29 1 -0.16 -0.02 -0.07 0.03 0.02 -0.01 -0.18 -0.10 0.02 30 1 -0.11 -0.06 -0.06 0.05 -0.00 -0.00 -0.27 -0.02 -0.01 31 8 -0.08 0.04 0.01 0.02 -0.01 0.02 -0.10 0.04 -0.09 32 6 -0.09 -0.06 -0.02 0.02 0.02 0.00 -0.12 -0.11 -0.02 33 1 -0.05 -0.07 -0.03 0.03 0.01 -0.00 -0.15 -0.09 -0.01 34 1 -0.11 -0.07 0.02 0.02 0.03 0.02 -0.12 -0.16 -0.09 35 1 -0.12 -0.05 -0.05 -0.00 0.02 -0.01 -0.06 -0.12 0.01 22 23 24 A A A Frequencies -- 386.1096 410.9630 416.4079 Red. masses -- 2.8063 3.1636 5.8438 Frc consts -- 0.2465 0.3148 0.5970 IR Inten -- 3.3281 34.1529 38.6245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 0.05 0.04 -0.04 0.01 0.03 -0.05 2 6 -0.07 0.02 0.03 0.07 0.01 -0.06 0.02 0.11 0.09 3 6 0.09 0.01 0.09 0.01 0.05 -0.09 -0.08 0.08 0.04 4 6 0.04 0.05 0.12 -0.02 -0.02 -0.02 0.05 -0.03 0.04 5 6 0.02 0.01 0.00 -0.05 -0.01 0.05 0.01 -0.03 -0.04 6 6 -0.03 -0.05 -0.02 -0.03 -0.04 0.08 0.01 -0.01 -0.05 7 1 -0.17 -0.15 -0.13 0.14 0.12 0.04 0.12 0.29 0.32 8 1 -0.26 0.14 0.13 0.17 -0.08 -0.08 0.22 -0.10 0.07 9 1 0.01 -0.04 -0.06 0.06 0.02 -0.10 0.03 0.03 -0.12 10 1 0.00 -0.10 0.01 0.14 0.08 0.01 0.03 -0.08 -0.01 11 1 -0.04 0.09 0.06 -0.05 -0.09 -0.03 0.21 -0.03 0.15 12 1 0.06 0.06 -0.07 -0.06 -0.00 0.06 -0.01 0.02 -0.07 13 1 0.02 -0.00 0.01 -0.05 -0.02 0.03 -0.02 -0.08 -0.05 14 1 -0.02 -0.06 -0.04 0.07 -0.04 0.12 0.05 0.01 -0.00 15 6 0.12 -0.10 -0.12 -0.03 0.18 0.06 -0.09 -0.05 -0.12 16 1 -0.02 -0.38 -0.15 0.09 0.41 0.09 -0.10 -0.30 -0.13 17 1 0.19 0.04 -0.39 -0.07 0.05 0.30 0.08 0.02 -0.29 18 7 0.03 -0.00 -0.01 -0.03 0.01 0.00 -0.09 -0.08 0.08 19 6 0.05 0.02 -0.03 -0.00 0.01 0.01 -0.08 -0.12 -0.00 20 8 -0.03 0.04 0.02 0.01 -0.00 0.01 0.07 -0.20 -0.08 21 16 -0.03 -0.01 -0.01 0.00 -0.02 -0.00 0.10 0.09 0.10 22 17 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 -0.03 23 8 -0.01 -0.01 -0.02 0.05 -0.03 0.00 -0.17 0.23 0.03 24 8 -0.05 0.05 0.02 0.01 -0.04 -0.01 0.15 -0.04 -0.06 25 1 0.02 0.10 0.23 -0.02 -0.02 -0.03 0.09 -0.08 -0.16 26 6 -0.03 -0.06 -0.01 -0.05 -0.12 0.03 -0.01 -0.05 -0.02 27 8 -0.08 -0.07 -0.01 -0.02 -0.12 -0.03 -0.00 -0.05 0.01 28 6 -0.01 0.11 -0.00 -0.07 0.15 -0.01 -0.03 0.06 -0.01 29 1 0.01 0.12 -0.00 -0.03 0.13 0.02 -0.03 0.07 -0.02 30 1 0.02 0.11 -0.01 -0.08 0.17 -0.00 -0.01 0.05 -0.02 31 8 -0.05 -0.01 -0.01 -0.11 -0.03 -0.06 -0.05 -0.01 0.00 32 6 0.13 0.05 0.03 0.13 0.04 0.04 0.05 0.01 0.01 33 1 0.26 0.09 0.06 0.31 0.10 0.08 0.13 0.03 0.03 34 1 0.08 -0.16 0.03 0.06 -0.28 0.00 0.02 -0.11 0.01 35 1 0.25 0.09 0.06 0.33 0.09 0.10 0.12 0.04 0.03 25 26 27 A A A Frequencies -- 450.7044 476.7152 501.2897 Red. masses -- 3.3516 2.7395 5.4462 Frc consts -- 0.4011 0.3668 0.8063 IR Inten -- 21.8196 28.6524 42.8951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.13 -0.01 0.04 -0.11 0.11 0.10 0.05 2 6 0.03 0.16 0.09 0.01 0.05 -0.03 0.06 0.05 0.02 3 6 -0.10 0.03 0.04 0.12 -0.04 0.05 0.00 -0.15 0.05 4 6 -0.03 -0.08 0.06 -0.02 -0.04 0.15 0.02 0.01 -0.07 5 6 0.00 -0.15 -0.07 -0.00 -0.15 -0.03 0.06 0.01 -0.06 6 6 0.02 0.01 -0.10 -0.00 -0.02 -0.06 0.12 0.07 -0.00 7 1 0.21 0.48 0.39 0.02 0.02 -0.20 0.05 0.04 -0.03 8 1 0.36 -0.15 0.03 -0.10 0.09 0.05 0.11 0.11 -0.09 9 1 0.05 0.09 -0.23 -0.00 0.05 -0.09 0.14 0.13 0.03 10 1 0.05 -0.09 -0.06 -0.03 0.00 -0.11 0.11 0.06 0.06 11 1 -0.01 0.03 0.05 -0.37 0.16 -0.11 0.04 0.09 -0.07 12 1 -0.04 -0.08 -0.08 -0.08 0.00 -0.09 -0.01 0.00 0.00 13 1 -0.03 -0.19 -0.08 -0.05 -0.25 -0.09 0.07 0.02 -0.13 14 1 0.02 0.08 0.05 -0.07 0.05 0.06 0.21 0.07 0.02 15 6 -0.08 -0.05 0.03 0.05 0.09 0.05 0.14 -0.26 0.27 16 1 -0.02 -0.16 0.04 0.02 0.21 0.05 0.12 0.02 0.28 17 1 -0.09 -0.01 -0.04 0.00 0.04 0.15 0.03 -0.33 0.43 18 7 0.09 0.06 -0.05 -0.09 -0.01 0.01 -0.01 -0.08 -0.02 19 6 0.07 -0.01 0.08 -0.06 0.04 -0.06 -0.13 -0.03 -0.06 20 8 0.06 0.05 0.05 -0.05 -0.02 -0.03 -0.14 0.12 -0.10 21 16 -0.03 -0.03 -0.05 -0.00 0.03 0.02 0.03 0.03 -0.04 22 17 0.01 -0.00 0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 23 8 0.01 -0.08 0.00 0.06 0.02 0.01 -0.10 0.03 0.02 24 8 -0.07 0.07 0.04 0.04 -0.09 -0.03 0.03 0.03 0.05 25 1 -0.09 -0.16 0.07 -0.16 0.02 0.63 0.01 0.03 0.00 26 6 0.01 -0.00 -0.05 0.01 0.03 -0.04 0.00 -0.04 -0.00 27 8 -0.00 -0.00 0.03 -0.03 0.03 0.02 -0.05 -0.05 -0.01 28 6 0.00 0.01 -0.00 0.03 -0.03 0.00 -0.10 0.06 -0.02 29 1 -0.02 0.03 -0.03 0.01 -0.01 -0.02 -0.10 0.05 -0.02 30 1 0.03 -0.01 -0.02 0.04 -0.04 -0.00 -0.09 0.05 -0.03 31 8 -0.01 -0.00 0.03 0.02 0.01 0.03 -0.06 0.01 -0.01 32 6 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 33 1 0.02 0.00 -0.00 -0.04 -0.01 -0.01 0.08 0.02 0.02 34 1 -0.00 -0.01 0.01 0.00 0.07 0.01 -0.04 -0.15 -0.01 35 1 0.01 0.01 -0.00 -0.05 -0.01 -0.02 0.08 0.02 0.02 28 29 30 A A A Frequencies -- 509.8982 540.8592 550.5239 Red. masses -- 7.4663 3.8829 8.0478 Frc consts -- 1.1437 0.6692 1.4371 IR Inten -- 314.9282 81.3414 264.2893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.10 0.06 0.17 -0.04 -0.01 -0.10 2 6 -0.02 -0.03 -0.06 0.02 -0.01 0.04 -0.02 0.04 0.01 3 6 0.10 0.02 -0.02 0.01 -0.09 0.04 -0.06 0.01 0.00 4 6 -0.03 -0.00 0.06 -0.00 -0.02 -0.04 -0.01 0.01 -0.02 5 6 -0.03 -0.04 0.02 0.07 -0.05 -0.12 -0.03 0.03 0.06 6 6 -0.04 -0.03 0.01 0.19 0.03 -0.00 -0.10 0.01 -0.00 7 1 -0.00 -0.04 -0.16 -0.11 -0.23 -0.14 0.09 0.24 0.20 8 1 -0.11 -0.01 0.02 -0.13 0.26 -0.04 0.17 -0.18 0.00 9 1 -0.04 -0.02 -0.04 0.07 0.12 0.38 0.01 -0.04 -0.31 10 1 -0.03 0.02 -0.06 -0.11 0.09 0.03 0.14 -0.10 0.04 11 1 -0.26 0.04 -0.09 -0.10 0.15 -0.13 0.16 -0.11 0.11 12 1 -0.04 0.01 -0.01 -0.15 0.06 -0.02 0.12 -0.09 0.03 13 1 -0.05 -0.08 0.02 0.04 -0.16 -0.33 0.01 0.15 0.20 14 1 -0.09 -0.01 0.04 0.19 0.03 -0.01 -0.06 0.01 0.01 15 6 -0.05 0.16 0.02 -0.16 0.05 -0.06 0.14 -0.14 0.14 16 1 0.02 0.42 0.05 -0.21 0.02 -0.07 0.05 0.03 0.12 17 1 0.12 -0.06 0.36 -0.18 0.06 -0.07 0.09 -0.16 0.19 18 7 0.16 -0.12 0.00 0.06 0.04 -0.03 0.15 0.04 -0.12 19 6 0.11 -0.19 -0.03 0.06 0.00 -0.00 0.02 0.04 -0.14 20 8 -0.07 0.07 -0.04 0.04 -0.05 0.03 -0.07 0.02 -0.04 21 16 0.12 -0.17 0.07 -0.03 -0.04 0.10 -0.11 -0.05 0.29 22 17 -0.02 0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 23 8 -0.29 0.07 -0.12 0.05 0.03 -0.06 0.16 0.14 -0.15 24 8 -0.00 0.31 0.01 -0.04 0.01 -0.08 -0.10 -0.03 -0.23 25 1 -0.09 0.05 0.31 -0.06 -0.01 0.16 0.04 -0.04 -0.25 26 6 0.00 0.02 0.00 0.03 0.01 -0.01 -0.02 -0.02 0.01 27 8 0.02 0.02 0.00 -0.11 -0.02 -0.02 0.07 0.00 0.01 28 6 0.04 -0.02 0.01 -0.10 0.04 -0.03 0.04 -0.02 0.01 29 1 0.03 -0.02 0.01 -0.12 0.04 -0.03 0.06 -0.01 0.02 30 1 0.03 -0.02 0.01 -0.10 0.03 -0.04 0.05 -0.01 0.02 31 8 0.02 0.00 0.00 -0.04 0.05 0.00 0.01 -0.04 -0.00 32 6 -0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.02 0.01 0.00 33 1 -0.04 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.01 0.00 34 1 0.01 0.06 0.00 -0.06 -0.13 -0.01 0.03 0.04 0.01 35 1 -0.04 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 644.6747 669.9971 724.4771 Red. masses -- 3.1867 5.9410 2.0282 Frc consts -- 0.7803 1.5713 0.6272 IR Inten -- 12.3569 82.7958 12.4202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.09 0.00 -0.01 -0.03 0.05 0.01 -0.00 2 6 -0.02 0.01 0.01 0.03 -0.06 -0.08 0.14 0.01 0.03 3 6 -0.09 0.22 -0.10 0.08 0.02 -0.05 -0.01 0.06 0.04 4 6 -0.01 -0.01 -0.01 0.07 0.02 0.06 -0.13 -0.01 0.03 5 6 0.01 -0.14 -0.02 0.02 0.06 0.02 -0.06 -0.05 0.02 6 6 0.08 -0.14 0.06 -0.01 -0.01 0.02 -0.02 0.05 -0.07 7 1 -0.06 0.01 0.30 0.03 -0.07 -0.11 -0.14 -0.43 -0.23 8 1 0.07 -0.09 0.01 -0.04 -0.04 -0.03 -0.21 0.38 0.07 9 1 -0.03 0.03 0.37 -0.05 -0.04 0.08 -0.08 -0.11 0.18 10 1 -0.23 0.05 -0.08 -0.03 0.11 -0.07 -0.11 0.13 -0.14 11 1 0.02 -0.02 0.01 -0.16 0.06 -0.10 0.17 -0.16 0.25 12 1 -0.19 0.07 -0.02 -0.01 0.15 -0.03 0.02 -0.17 0.04 13 1 -0.04 -0.29 -0.25 -0.05 -0.05 0.00 -0.00 0.07 0.08 14 1 -0.05 -0.13 0.07 -0.01 -0.03 -0.02 -0.09 0.10 0.02 15 6 0.19 0.02 0.01 -0.09 -0.01 -0.01 0.03 0.02 0.01 16 1 0.30 0.02 0.02 0.41 -0.38 0.06 0.03 0.04 0.01 17 1 0.32 0.01 -0.00 0.15 -0.03 -0.07 0.10 -0.01 0.03 18 7 0.02 -0.02 -0.00 0.07 0.06 -0.22 0.01 0.00 -0.01 19 6 -0.02 -0.01 -0.01 -0.24 -0.31 0.35 -0.03 -0.02 0.03 20 8 -0.02 0.03 -0.02 0.08 0.12 -0.09 0.01 0.01 -0.01 21 16 -0.01 0.01 0.00 -0.04 0.04 0.03 -0.00 -0.00 0.00 22 17 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 23 8 -0.00 0.01 -0.00 0.04 0.04 0.02 -0.00 0.00 -0.00 24 8 -0.00 -0.00 -0.00 -0.03 -0.04 -0.03 -0.00 0.00 -0.00 25 1 -0.11 -0.24 -0.11 0.04 0.12 0.32 -0.00 -0.09 -0.40 26 6 0.03 0.04 0.02 -0.00 0.00 0.02 0.01 -0.02 -0.14 27 8 -0.10 0.02 -0.03 0.00 0.00 -0.01 0.02 -0.01 0.04 28 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 -0.04 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 30 1 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.04 -0.03 -0.01 31 8 0.02 0.07 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.03 32 6 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 33 1 -0.05 -0.02 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.01 34 1 -0.01 0.03 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.01 35 1 -0.05 -0.02 -0.01 -0.01 -0.00 -0.00 0.04 0.03 0.00 34 35 36 A A A Frequencies -- 751.6615 769.3577 776.9374 Red. masses -- 2.9559 5.9100 5.3880 Frc consts -- 0.9840 2.0611 1.9162 IR Inten -- 9.6747 344.3256 92.9123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.18 -0.01 0.01 0.02 0.02 -0.01 -0.07 2 6 0.09 -0.01 -0.07 -0.02 0.09 0.10 0.01 -0.11 -0.13 3 6 -0.01 -0.01 0.08 0.12 -0.02 0.04 -0.08 0.04 -0.04 4 6 -0.05 0.05 0.09 -0.08 -0.02 -0.12 0.04 0.03 0.16 5 6 -0.01 0.01 -0.02 -0.02 -0.07 -0.09 0.02 0.12 0.13 6 6 0.05 -0.16 0.02 -0.03 -0.04 0.00 0.07 0.00 0.00 7 1 0.07 -0.04 -0.23 -0.01 0.05 -0.03 0.02 -0.04 0.02 8 1 -0.03 0.01 0.03 -0.10 0.11 0.18 0.08 -0.17 -0.15 9 1 -0.02 0.15 0.14 0.01 0.01 -0.01 -0.02 0.01 0.05 10 1 -0.17 0.18 -0.34 -0.01 -0.12 0.06 -0.03 0.16 -0.15 11 1 0.25 -0.07 0.31 0.01 -0.06 -0.05 0.00 -0.04 0.15 12 1 0.21 -0.11 -0.11 0.18 -0.35 -0.03 -0.22 0.44 0.07 13 1 0.13 0.23 0.02 0.07 0.14 0.12 -0.11 -0.16 -0.15 14 1 0.16 -0.13 0.11 0.01 -0.03 0.03 0.01 0.00 -0.02 15 6 -0.06 -0.04 0.03 -0.04 0.02 -0.05 -0.11 -0.07 0.00 16 1 -0.18 -0.05 0.01 -0.02 0.19 -0.03 -0.19 0.17 0.00 17 1 -0.10 -0.01 -0.01 0.31 -0.22 0.27 -0.00 -0.22 0.24 18 7 0.01 0.01 0.02 -0.11 -0.13 -0.08 0.19 -0.13 0.18 19 6 -0.02 0.03 -0.00 0.36 -0.27 -0.00 0.15 -0.11 -0.07 20 8 0.01 -0.02 -0.00 -0.06 0.13 0.07 -0.05 -0.03 -0.02 21 16 0.00 -0.01 0.00 -0.05 0.11 -0.02 -0.08 0.11 -0.05 22 17 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 23 8 -0.00 -0.01 -0.01 0.05 0.10 0.07 0.05 0.05 0.05 24 8 -0.00 0.01 0.00 -0.03 -0.08 -0.01 -0.08 -0.05 -0.01 25 1 0.12 0.11 -0.29 0.00 0.02 -0.23 0.02 -0.01 0.11 26 6 -0.00 0.02 0.21 -0.03 0.01 0.12 0.08 -0.01 -0.18 27 8 -0.07 -0.00 -0.07 0.01 0.01 -0.03 -0.03 -0.03 0.04 28 6 0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.03 0.02 0.01 29 1 -0.02 -0.08 0.03 0.01 -0.06 0.03 -0.04 0.09 -0.06 30 1 -0.07 0.04 0.02 -0.02 0.04 0.03 0.00 -0.07 -0.05 31 8 0.03 0.10 -0.04 -0.00 0.01 -0.03 0.01 0.03 0.04 32 6 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 33 1 -0.06 -0.00 0.01 -0.01 0.02 0.02 -0.02 -0.06 -0.03 34 1 0.01 0.08 0.02 0.01 0.04 0.02 -0.02 -0.05 -0.03 35 1 -0.09 -0.07 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.02 37 38 39 A A A Frequencies -- 791.8183 817.5074 828.5689 Red. masses -- 5.5075 1.1599 2.9670 Frc consts -- 2.0345 0.4567 1.2001 IR Inten -- 231.0055 6.8005 52.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.05 0.00 -0.00 -0.01 0.04 -0.01 -0.06 2 6 0.07 0.03 0.06 0.00 -0.02 -0.01 0.04 -0.09 -0.06 3 6 -0.03 0.04 0.01 -0.02 0.01 -0.01 -0.12 0.09 -0.02 4 6 0.06 -0.01 -0.07 0.01 -0.00 0.02 0.08 -0.00 0.07 5 6 0.03 -0.11 -0.13 0.01 0.01 0.02 0.05 -0.01 -0.00 6 6 -0.11 0.08 -0.03 0.01 0.03 -0.01 -0.01 0.12 -0.04 7 1 -0.10 -0.23 -0.04 -0.02 -0.04 0.03 -0.13 -0.30 0.12 8 1 -0.10 0.27 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.10 9 1 -0.07 -0.11 0.09 -0.02 -0.02 0.02 -0.12 -0.11 0.21 10 1 -0.02 0.06 0.02 -0.02 0.02 -0.04 -0.13 0.23 -0.22 11 1 -0.09 0.28 -0.22 -0.01 0.00 0.01 -0.01 0.19 -0.01 12 1 0.17 -0.20 -0.18 -0.04 0.06 0.01 -0.06 0.22 -0.08 13 1 -0.01 -0.07 0.17 -0.02 -0.04 -0.01 -0.10 -0.23 0.03 14 1 -0.01 0.08 -0.01 0.01 0.03 -0.02 0.05 0.12 -0.02 15 6 0.00 0.04 -0.01 -0.00 -0.01 0.01 -0.03 -0.07 0.04 16 1 -0.01 0.07 -0.01 -0.01 -0.01 0.00 -0.10 -0.08 0.03 17 1 0.08 0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.04 -0.02 18 7 0.29 -0.05 0.22 -0.03 0.00 -0.02 -0.12 -0.00 -0.08 19 6 -0.12 -0.01 -0.01 0.02 0.00 -0.00 0.11 0.01 -0.03 20 8 -0.01 -0.09 -0.09 0.00 0.01 0.01 0.00 0.04 0.06 21 16 -0.06 0.05 -0.04 0.00 -0.00 0.00 0.02 -0.02 0.02 22 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 8 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.01 24 8 -0.07 -0.01 0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 25 1 -0.10 -0.11 0.21 -0.02 -0.05 0.03 -0.13 -0.27 0.21 26 6 -0.15 0.01 0.23 0.00 -0.00 -0.01 -0.08 0.01 0.14 27 8 0.07 0.05 -0.05 0.00 -0.00 0.00 0.05 0.05 -0.03 28 6 0.03 -0.02 -0.02 0.01 0.01 -0.07 -0.03 0.01 0.02 29 1 0.06 -0.16 0.10 -0.13 -0.43 0.20 0.12 0.18 -0.05 30 1 0.03 0.14 0.09 0.03 0.45 0.23 0.02 -0.13 -0.08 31 8 -0.03 -0.10 -0.05 -0.00 -0.01 0.03 0.01 -0.11 -0.04 32 6 0.03 0.03 -0.00 0.00 -0.00 -0.04 -0.01 0.02 0.01 33 1 0.09 0.15 0.08 0.15 0.39 0.22 0.04 -0.11 -0.07 34 1 0.01 0.01 0.05 -0.06 -0.03 0.18 -0.03 -0.14 -0.08 35 1 -0.02 -0.07 0.06 -0.21 -0.38 0.14 0.18 0.19 -0.02 40 41 42 A A A Frequencies -- 852.0488 880.1397 884.9176 Red. masses -- 3.3738 2.3861 2.5233 Frc consts -- 1.4431 1.0891 1.1642 IR Inten -- 2.5524 5.5888 8.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.12 -0.05 0.08 -0.05 -0.05 0.06 -0.06 2 6 -0.08 -0.07 0.09 -0.01 -0.12 -0.02 0.02 -0.11 0.04 3 6 0.05 -0.00 0.02 0.02 0.02 0.07 -0.02 0.04 0.03 4 6 -0.07 -0.08 -0.03 -0.01 0.13 -0.08 0.01 0.02 -0.07 5 6 -0.06 0.02 0.06 0.06 -0.13 -0.03 0.03 -0.04 0.02 6 6 0.13 0.17 -0.07 -0.02 -0.03 0.14 -0.00 0.13 0.02 7 1 -0.03 0.00 0.08 0.11 0.03 -0.22 -0.03 -0.19 -0.08 8 1 -0.11 -0.20 0.24 -0.08 -0.19 0.12 -0.12 -0.05 0.14 9 1 -0.08 -0.04 -0.10 0.05 0.10 -0.26 -0.08 -0.09 -0.24 10 1 -0.18 -0.23 -0.15 0.23 0.09 0.11 0.11 0.02 0.04 11 1 -0.09 -0.18 -0.03 0.17 0.23 0.02 0.01 0.15 -0.09 12 1 -0.10 -0.16 0.25 -0.10 -0.03 0.03 -0.17 0.06 0.12 13 1 -0.05 0.07 0.16 0.07 -0.16 -0.22 -0.07 -0.22 -0.01 14 1 0.25 0.18 -0.03 -0.12 0.09 0.37 0.13 0.18 0.16 15 6 0.07 0.07 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 16 1 0.11 -0.00 -0.02 -0.19 -0.13 -0.02 -0.09 -0.08 -0.01 17 1 0.16 0.07 -0.05 0.14 0.06 -0.12 0.14 0.04 -0.09 18 7 0.04 -0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 19 6 -0.04 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 20 8 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 0.00 21 16 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 1 -0.04 -0.05 -0.04 -0.00 0.03 -0.22 -0.12 -0.19 -0.01 26 6 0.10 -0.00 0.12 0.01 0.04 -0.06 0.01 -0.08 0.02 27 8 -0.01 -0.05 -0.03 -0.00 0.06 0.02 0.00 -0.12 -0.00 28 6 -0.11 0.10 -0.03 -0.04 0.03 -0.01 0.07 -0.06 0.02 29 1 0.01 0.13 -0.00 0.05 0.04 0.02 -0.11 -0.09 -0.04 30 1 -0.03 0.07 -0.03 0.07 0.06 0.02 -0.12 -0.09 -0.02 31 8 0.13 -0.01 0.01 0.04 -0.09 0.03 -0.08 0.17 -0.02 32 6 -0.10 -0.04 -0.02 -0.05 0.01 -0.01 0.08 -0.01 0.02 33 1 0.09 -0.04 -0.01 0.13 0.05 0.02 -0.23 -0.07 -0.03 34 1 -0.17 -0.39 -0.06 -0.11 -0.26 -0.02 0.19 0.47 0.04 35 1 0.11 0.03 0.03 0.11 0.02 0.05 -0.21 -0.06 -0.08 43 44 45 A A A Frequencies -- 929.9262 943.7017 977.3729 Red. masses -- 1.5757 3.2580 2.8215 Frc consts -- 0.8028 1.7095 1.5880 IR Inten -- 0.8637 34.8177 10.6682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 -0.08 -0.03 0.07 0.01 0.10 0.14 2 6 0.05 0.03 0.01 0.12 0.09 -0.04 -0.07 -0.16 -0.09 3 6 0.01 -0.01 -0.01 -0.05 0.03 -0.03 -0.05 0.03 -0.01 4 6 -0.08 -0.03 0.05 0.08 0.05 -0.00 -0.07 -0.06 0.19 5 6 0.11 0.05 0.01 -0.01 -0.03 -0.04 -0.02 -0.03 -0.17 6 6 0.03 -0.01 -0.03 -0.16 -0.00 0.01 -0.02 0.09 -0.05 7 1 0.11 0.08 -0.32 -0.01 -0.11 -0.17 0.11 0.13 -0.05 8 1 -0.06 0.11 0.05 0.02 0.33 -0.14 0.08 -0.26 -0.17 9 1 0.02 -0.01 -0.29 -0.12 -0.24 -0.20 0.13 0.14 -0.14 10 1 0.12 -0.24 0.22 0.15 -0.03 0.20 0.27 0.09 0.30 11 1 0.07 -0.13 0.16 0.02 0.24 -0.07 0.09 -0.10 0.30 12 1 -0.15 0.35 -0.01 0.11 0.01 -0.18 0.29 -0.20 -0.30 13 1 -0.00 -0.21 -0.26 -0.09 -0.07 0.19 0.12 0.25 0.02 14 1 0.08 -0.06 -0.11 -0.28 -0.02 -0.05 -0.01 0.08 -0.08 15 6 0.02 -0.02 -0.05 -0.04 -0.06 -0.00 0.06 0.04 -0.01 16 1 0.01 0.25 -0.04 -0.07 0.10 0.00 0.11 -0.00 -0.00 17 1 0.00 -0.14 0.17 -0.10 -0.10 0.09 0.15 0.06 -0.05 18 7 0.00 0.02 -0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.01 19 6 -0.03 -0.00 0.02 0.01 0.00 0.00 0.01 -0.01 0.00 20 8 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 21 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 24 8 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.14 -0.32 -0.20 -0.04 -0.07 0.12 0.09 0.08 -0.06 26 6 -0.04 0.01 0.06 0.13 -0.04 0.03 0.02 -0.01 0.02 27 8 0.00 0.03 -0.01 -0.02 -0.12 -0.00 0.01 -0.03 -0.00 28 6 0.00 -0.01 -0.00 -0.01 0.11 -0.00 0.00 0.01 0.00 29 1 0.02 -0.00 0.00 0.06 0.12 0.01 -0.01 0.01 -0.00 30 1 0.01 -0.01 0.00 0.04 0.12 0.01 -0.01 0.01 -0.00 31 8 -0.01 -0.02 -0.01 0.15 0.12 0.04 0.00 0.02 -0.00 32 6 0.00 0.01 0.00 -0.11 -0.09 -0.03 -0.00 -0.01 -0.00 33 1 0.02 0.01 0.00 0.00 -0.08 -0.02 -0.02 -0.02 -0.01 34 1 0.00 -0.01 -0.00 -0.16 -0.31 -0.04 0.00 0.01 -0.00 35 1 0.02 0.02 0.00 -0.00 -0.08 0.02 -0.02 -0.02 -0.01 46 47 48 A A A Frequencies -- 993.5790 1030.0059 1047.8593 Red. masses -- 1.6711 2.5337 2.2598 Frc consts -- 0.9720 1.5837 1.4619 IR Inten -- 16.0436 90.7271 10.8641 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.06 0.08 -0.05 -0.00 -0.07 0.07 2 6 -0.05 -0.02 0.05 -0.03 -0.04 0.08 -0.01 0.01 -0.10 3 6 -0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.01 0.03 4 6 0.04 0.06 0.03 -0.02 -0.07 -0.02 0.01 0.10 0.00 5 6 -0.02 -0.05 -0.01 0.04 0.07 -0.03 -0.05 -0.10 0.09 6 6 0.01 0.03 0.02 -0.04 -0.04 0.03 0.09 0.05 -0.10 7 1 -0.07 -0.05 0.15 -0.10 -0.13 0.18 0.18 0.26 -0.25 8 1 -0.05 -0.08 0.10 -0.10 -0.08 0.19 0.13 -0.01 -0.23 9 1 -0.01 0.01 0.06 0.01 0.08 0.07 0.09 0.06 0.04 10 1 -0.06 0.01 -0.08 0.06 0.24 -0.09 -0.11 -0.25 0.04 11 1 0.09 0.13 0.05 -0.10 -0.16 -0.06 0.14 0.21 0.07 12 1 0.06 -0.09 -0.05 0.05 0.18 -0.13 -0.17 -0.23 0.29 13 1 0.03 0.05 0.04 -0.00 -0.00 -0.07 -0.06 -0.09 0.15 14 1 -0.01 0.10 0.18 0.03 -0.04 0.03 0.08 0.00 -0.19 15 6 0.02 -0.09 -0.15 0.01 0.00 -0.02 0.00 -0.01 0.00 16 1 -0.02 0.61 -0.12 0.08 0.03 -0.00 -0.31 0.06 -0.05 17 1 -0.01 -0.41 0.43 0.07 -0.04 0.05 0.11 -0.01 -0.02 18 7 -0.01 0.05 -0.00 0.00 0.02 0.01 -0.00 -0.00 -0.01 19 6 -0.05 0.01 0.03 -0.00 0.01 -0.00 -0.01 -0.01 0.02 20 8 0.03 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.01 21 16 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 17 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 23 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 1 0.09 0.16 0.03 -0.08 -0.17 0.01 0.06 0.14 -0.04 26 6 0.00 -0.00 -0.01 -0.04 -0.01 -0.03 -0.03 0.00 0.03 27 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 28 6 -0.01 -0.01 -0.00 0.22 0.07 0.06 0.13 0.02 0.03 29 1 -0.02 -0.01 -0.00 0.32 0.16 0.04 0.16 0.07 0.02 30 1 -0.02 -0.01 -0.01 0.31 0.16 0.11 0.16 0.07 0.06 31 8 -0.00 -0.00 0.00 -0.09 0.05 -0.02 -0.10 0.01 -0.03 32 6 0.01 0.01 0.00 -0.13 -0.10 -0.03 -0.06 -0.05 -0.01 33 1 -0.01 0.01 0.00 0.07 -0.12 -0.03 0.03 -0.07 -0.02 34 1 0.02 0.05 0.01 -0.20 -0.43 -0.05 -0.08 -0.18 -0.02 35 1 -0.01 0.01 -0.01 0.04 -0.12 0.06 0.02 -0.06 0.03 49 50 51 A A A Frequencies -- 1056.2237 1080.9799 1106.5015 Red. masses -- 1.4070 2.0554 1.4665 Frc consts -- 0.9248 1.4151 1.0579 IR Inten -- 18.4664 64.0643 3.2312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.01 -0.10 0.05 -0.02 0.04 0.08 0.02 2 6 0.00 0.04 -0.01 0.10 -0.05 0.05 -0.01 -0.05 0.07 3 6 0.02 -0.04 -0.05 -0.11 0.06 -0.05 -0.01 -0.01 -0.03 4 6 -0.03 0.05 0.05 0.09 -0.07 0.01 0.02 0.08 -0.00 5 6 0.05 -0.05 -0.01 -0.08 0.03 -0.02 -0.04 -0.03 0.06 6 6 0.02 0.07 0.04 0.10 -0.07 0.03 -0.01 -0.05 -0.08 7 1 -0.11 -0.10 0.17 0.00 -0.20 -0.18 0.07 0.02 -0.16 8 1 0.04 0.04 -0.05 -0.11 0.23 0.02 -0.12 -0.08 0.21 9 1 -0.14 -0.24 -0.05 -0.03 0.01 -0.30 0.15 0.26 0.01 10 1 -0.07 -0.13 -0.01 0.07 -0.26 0.17 0.06 0.03 0.04 11 1 0.10 -0.00 0.15 -0.13 0.08 -0.15 0.11 0.21 0.04 12 1 -0.04 0.02 0.01 0.04 -0.26 0.12 -0.01 0.02 -0.00 13 1 0.14 0.02 -0.25 0.07 0.27 0.02 -0.15 -0.15 0.24 14 1 -0.01 0.19 0.29 0.43 -0.08 0.11 -0.01 -0.12 -0.24 15 6 -0.01 0.02 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.02 16 1 0.47 -0.11 0.08 0.09 0.04 0.02 0.52 -0.05 0.07 17 1 -0.46 0.11 -0.04 -0.03 0.01 -0.03 -0.47 0.06 -0.01 18 7 0.01 -0.04 -0.00 -0.00 -0.04 -0.02 0.00 -0.04 -0.01 19 6 0.02 0.00 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.01 20 8 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.00 21 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 8 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 24 8 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.15 0.27 -0.10 0.14 0.22 0.26 -0.09 -0.16 -0.07 26 6 -0.01 -0.00 0.01 -0.02 0.01 -0.04 -0.00 0.00 0.01 27 8 0.01 -0.01 -0.00 -0.02 0.05 0.00 -0.00 0.00 -0.00 28 6 0.04 0.01 0.01 0.02 -0.02 0.01 -0.01 -0.00 -0.00 29 1 0.04 0.02 0.00 0.04 -0.00 0.00 -0.01 -0.01 -0.00 30 1 0.04 0.02 0.02 0.06 -0.01 0.02 -0.01 -0.01 -0.00 31 8 -0.03 0.01 -0.01 -0.02 -0.01 -0.00 0.02 0.00 0.00 32 6 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 33 1 0.00 -0.02 -0.01 0.06 0.03 0.01 0.01 0.01 0.00 34 1 -0.02 -0.04 -0.00 -0.03 -0.07 -0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.02 0.01 0.05 0.01 0.03 0.01 0.01 0.00 52 53 54 A A A Frequencies -- 1121.0623 1136.0220 1147.3848 Red. masses -- 1.8997 2.1679 1.3054 Frc consts -- 1.4067 1.6484 1.0126 IR Inten -- 498.8218 12.7711 45.8410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.03 0.07 0.01 2 6 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.01 3 6 0.03 0.03 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 4 6 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.01 -0.01 5 6 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.04 -0.04 0.05 6 6 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.05 -0.09 7 1 0.06 0.03 -0.10 0.03 0.02 -0.07 -0.21 -0.25 0.38 8 1 -0.04 0.01 0.03 -0.02 0.02 0.02 0.04 -0.00 -0.04 9 1 -0.01 -0.03 -0.02 0.03 0.05 0.01 -0.07 -0.08 -0.15 10 1 0.01 -0.04 0.03 -0.02 -0.05 -0.01 0.26 0.34 0.13 11 1 -0.02 0.02 -0.01 -0.01 0.01 -0.02 0.01 -0.06 0.03 12 1 -0.02 -0.06 0.06 0.00 -0.01 0.01 -0.21 -0.08 0.30 13 1 -0.02 -0.02 0.03 0.01 0.03 -0.02 0.07 -0.07 -0.19 14 1 -0.02 -0.00 -0.03 0.04 -0.01 0.01 0.04 -0.16 -0.32 15 6 -0.12 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 16 1 0.57 -0.33 0.13 0.06 -0.02 0.01 -0.07 0.03 -0.02 17 1 0.55 -0.28 0.22 0.03 -0.01 0.01 0.07 -0.02 0.02 18 7 -0.03 0.17 0.08 -0.00 0.00 0.00 -0.00 0.01 0.00 19 6 0.06 -0.00 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 20 8 -0.05 -0.04 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 21 16 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 17 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 8 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 8 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 1 0.05 0.08 0.00 0.01 0.01 0.02 0.17 0.35 -0.00 26 6 0.02 0.01 0.01 -0.04 -0.00 -0.01 -0.04 -0.01 0.03 27 8 -0.00 -0.00 -0.00 0.00 0.05 0.00 0.00 0.01 -0.01 28 6 0.00 -0.01 0.00 -0.02 0.22 -0.01 -0.02 0.01 -0.00 29 1 -0.01 -0.01 -0.00 0.01 0.23 0.01 0.01 0.01 0.00 30 1 -0.01 -0.01 -0.00 0.02 0.22 -0.01 0.02 0.01 -0.00 31 8 -0.01 -0.00 -0.00 0.02 -0.09 0.01 0.04 0.01 0.00 32 6 -0.00 0.01 -0.00 0.07 -0.18 0.02 0.00 -0.00 0.00 33 1 0.02 0.01 0.00 -0.47 -0.25 -0.04 -0.02 -0.00 0.00 34 1 -0.01 -0.02 -0.00 0.19 0.41 0.05 0.01 0.01 0.00 35 1 0.02 0.01 0.01 -0.43 -0.25 -0.18 -0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 1168.8160 1177.7781 1181.4663 Red. masses -- 15.7206 1.5410 1.5281 Frc consts -- 12.6535 1.2595 1.2568 IR Inten -- 514.3860 6.4526 39.4657 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 0.01 0.02 0.01 0.02 0.08 0.03 2 6 -0.02 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.05 0.05 3 6 -0.01 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.06 4 6 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 0.05 -0.02 5 6 0.02 -0.00 0.02 -0.00 -0.01 0.02 -0.00 -0.03 0.08 6 6 -0.02 0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.05 -0.10 7 1 0.07 0.11 -0.11 -0.02 -0.03 0.03 -0.03 -0.09 0.05 8 1 0.00 0.00 -0.01 0.03 0.04 -0.07 0.07 0.15 -0.21 9 1 0.05 0.07 0.08 0.01 0.02 -0.01 0.06 0.11 -0.03 10 1 -0.06 -0.08 -0.04 -0.04 -0.10 0.01 -0.15 -0.37 0.03 11 1 -0.05 -0.09 -0.02 -0.03 -0.08 -0.01 -0.13 -0.31 -0.04 12 1 0.07 0.11 -0.11 0.06 0.08 -0.11 0.16 0.29 -0.32 13 1 0.01 -0.04 -0.06 -0.01 -0.03 0.01 -0.01 -0.08 -0.04 14 1 -0.11 0.08 0.10 0.01 0.06 0.13 -0.09 0.19 0.38 15 6 0.00 0.04 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.02 16 1 -0.04 0.02 -0.02 -0.04 -0.02 -0.00 -0.14 -0.07 -0.00 17 1 -0.02 0.06 -0.04 0.05 0.01 -0.01 0.18 0.02 -0.05 18 7 0.06 -0.13 -0.02 -0.00 0.01 0.00 -0.00 0.01 0.00 19 6 0.04 -0.03 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 8 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 16 -0.26 0.21 0.13 0.00 -0.00 -0.00 0.01 -0.00 -0.00 22 17 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 8 -0.13 -0.47 -0.30 0.00 0.00 0.00 0.00 0.01 0.01 24 8 0.58 0.15 0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 25 1 0.05 0.11 -0.05 0.01 0.02 -0.01 0.08 0.19 -0.03 26 6 -0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.02 27 8 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 28 6 -0.00 -0.01 -0.00 -0.04 0.00 0.16 0.00 -0.00 -0.05 29 1 0.01 -0.01 0.00 -0.32 0.33 -0.22 0.10 -0.09 0.07 30 1 0.01 -0.01 0.00 0.39 -0.33 -0.04 -0.09 0.10 0.01 31 8 0.01 0.01 0.00 0.02 0.00 -0.05 0.02 0.01 0.02 32 6 -0.00 0.01 -0.00 0.03 -0.00 -0.11 -0.01 0.00 0.03 33 1 0.02 0.01 0.00 0.10 0.35 0.13 -0.03 -0.10 -0.04 34 1 -0.01 -0.02 -0.00 -0.06 0.00 0.23 0.02 -0.00 -0.07 35 1 0.02 0.01 0.01 -0.15 -0.34 0.07 0.04 0.10 -0.02 58 59 60 A A A Frequencies -- 1195.7195 1211.3146 1234.8230 Red. masses -- 1.3607 2.2448 2.5300 Frc consts -- 1.1462 1.9406 2.2729 IR Inten -- 101.5038 385.9280 248.8229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.06 -0.03 -0.03 -0.04 0.05 -0.03 2 6 -0.01 0.02 -0.05 -0.03 -0.00 0.02 0.01 0.00 -0.01 3 6 0.06 -0.05 0.02 -0.10 -0.10 0.06 -0.05 -0.12 0.05 4 6 -0.00 0.06 0.01 -0.01 -0.03 -0.01 -0.00 0.02 -0.00 5 6 -0.05 -0.01 -0.01 0.04 0.02 0.02 -0.01 0.03 0.01 6 6 0.03 -0.02 0.02 -0.06 0.00 0.02 0.03 -0.04 0.00 7 1 -0.17 -0.17 0.31 0.10 0.15 -0.18 -0.18 -0.23 0.28 8 1 0.15 -0.04 -0.17 0.13 0.12 -0.25 0.17 0.13 -0.29 9 1 -0.08 -0.13 -0.08 0.03 0.02 0.13 -0.07 -0.05 -0.15 10 1 0.03 -0.04 0.07 -0.11 -0.02 -0.13 0.01 -0.04 0.02 11 1 0.12 0.09 0.09 0.16 0.31 0.05 0.12 0.20 0.05 12 1 0.12 -0.01 -0.16 -0.10 0.03 0.13 0.03 0.07 -0.06 13 1 -0.13 -0.05 0.25 0.05 -0.01 -0.13 -0.12 -0.05 0.22 14 1 0.58 -0.05 0.09 0.19 -0.02 0.03 -0.29 -0.01 -0.02 15 6 0.01 0.02 -0.00 -0.01 0.07 -0.05 -0.01 0.07 -0.04 16 1 -0.02 -0.03 -0.01 0.43 0.02 0.02 0.25 0.00 0.00 17 1 -0.01 0.01 0.01 0.51 -0.06 0.04 0.43 -0.04 0.04 18 7 -0.00 0.03 0.01 0.01 -0.10 -0.04 0.02 -0.09 -0.03 19 6 0.01 -0.03 0.01 -0.03 0.07 -0.01 -0.03 0.06 -0.00 20 8 -0.01 -0.01 -0.02 0.03 0.02 0.05 0.03 0.01 0.04 21 16 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 22 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 8 -0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.01 -0.00 24 8 0.01 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.21 -0.39 -0.07 0.04 0.09 0.02 -0.09 -0.14 -0.01 26 6 -0.06 -0.03 -0.05 -0.15 -0.06 -0.05 0.21 0.08 0.05 27 8 -0.00 0.03 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.01 28 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 0.04 0.01 0.01 29 1 0.06 -0.01 0.03 0.10 0.01 0.03 -0.15 -0.02 -0.05 30 1 0.03 0.03 0.01 0.10 0.01 0.02 -0.15 -0.02 -0.03 31 8 0.03 0.02 0.01 0.09 0.06 0.02 -0.11 -0.08 -0.03 32 6 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 33 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 -0.01 34 1 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.00 35 1 0.00 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 61 62 63 A A A Frequencies -- 1280.0807 1283.3514 1296.2759 Red. masses -- 1.3213 1.7233 1.3195 Frc consts -- 1.2756 1.6722 1.3064 IR Inten -- 91.0288 82.6929 46.6894 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.02 0.02 -0.04 -0.05 -0.03 -0.00 2 6 -0.01 0.02 0.00 -0.00 -0.02 0.04 0.06 0.03 -0.05 3 6 0.01 0.03 -0.02 -0.06 -0.03 -0.01 0.03 0.01 -0.01 4 6 -0.03 0.01 -0.01 -0.07 -0.06 0.01 -0.02 -0.01 0.00 5 6 0.02 -0.05 0.00 0.08 0.02 -0.02 0.02 -0.01 -0.02 6 6 0.00 0.02 0.01 -0.05 0.00 0.06 0.01 0.05 0.05 7 1 0.09 0.16 -0.12 0.02 0.00 -0.03 -0.19 -0.30 0.19 8 1 -0.12 -0.06 0.19 0.06 0.15 -0.18 0.00 -0.21 0.22 9 1 -0.14 -0.26 0.02 0.01 0.05 0.04 0.32 0.58 -0.00 10 1 0.12 0.23 0.02 -0.14 -0.20 -0.08 -0.11 -0.24 0.02 11 1 -0.13 -0.23 -0.04 0.08 0.32 0.03 -0.02 -0.01 0.00 12 1 0.14 0.16 -0.27 -0.02 0.11 -0.01 0.04 0.03 -0.07 13 1 -0.17 -0.27 0.28 -0.23 -0.35 0.33 -0.08 -0.11 0.14 14 1 0.42 -0.07 -0.08 0.18 -0.13 -0.17 -0.11 -0.04 -0.15 15 6 -0.05 -0.02 0.01 0.08 0.02 0.01 -0.04 -0.01 0.01 16 1 -0.01 -0.07 0.01 -0.09 0.14 -0.02 -0.02 -0.07 0.01 17 1 0.11 -0.08 0.07 -0.11 0.15 -0.17 0.09 -0.06 0.06 18 7 0.01 -0.07 -0.03 -0.02 0.09 0.03 0.01 -0.04 -0.01 19 6 -0.03 0.07 -0.01 0.04 -0.09 0.00 -0.02 0.04 -0.00 20 8 0.02 0.01 0.03 -0.03 -0.01 -0.04 0.01 0.00 0.02 21 16 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 8 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 8 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.15 0.31 -0.06 0.22 0.42 -0.09 0.07 0.13 -0.03 26 6 0.03 0.01 -0.01 0.04 0.01 -0.01 -0.04 -0.02 -0.02 27 8 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 28 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 29 1 -0.03 -0.01 -0.01 -0.01 0.01 -0.00 0.21 0.07 0.05 30 1 -0.04 -0.00 -0.01 -0.07 -0.02 -0.02 -0.13 -0.05 -0.03 31 8 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 32 6 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 33 1 0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 0.07 0.02 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.03 35 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.06 0.01 64 65 66 A A A Frequencies -- 1299.7302 1340.6972 1351.5624 Red. masses -- 1.1129 1.6164 1.4800 Frc consts -- 1.1077 1.7118 1.5928 IR Inten -- 6.1199 21.1382 54.2410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.03 -0.07 0.02 -0.02 -0.05 0.03 2 6 0.02 0.01 -0.01 0.00 -0.01 -0.04 0.02 0.07 -0.02 3 6 0.00 0.00 -0.00 -0.01 0.07 0.15 -0.05 -0.07 -0.04 4 6 -0.01 -0.01 0.00 -0.02 -0.04 -0.04 -0.01 -0.06 -0.01 5 6 0.01 0.00 -0.01 0.03 0.07 -0.04 -0.04 0.02 0.06 6 6 0.00 0.01 0.02 0.02 -0.04 -0.08 0.07 -0.02 -0.06 7 1 -0.05 -0.07 0.04 0.01 0.03 0.03 -0.05 -0.06 -0.11 8 1 0.00 -0.05 0.05 0.10 0.04 -0.19 -0.08 -0.30 0.40 9 1 0.08 0.15 0.00 0.14 0.20 -0.00 -0.01 -0.06 -0.00 10 1 -0.03 -0.06 0.00 0.16 0.27 0.06 0.19 0.29 0.08 11 1 0.00 0.02 0.00 -0.11 -0.13 -0.09 0.15 0.49 0.01 12 1 0.01 0.01 -0.02 -0.06 -0.07 0.15 0.15 0.18 -0.24 13 1 -0.03 -0.04 0.06 -0.22 -0.22 0.30 0.00 0.06 -0.02 14 1 -0.02 -0.01 -0.03 -0.04 0.25 0.54 -0.10 0.15 0.26 15 6 -0.01 -0.00 0.00 0.01 -0.02 -0.04 0.02 0.03 0.02 16 1 -0.01 -0.01 0.00 0.21 0.10 0.00 -0.07 0.06 -0.01 17 1 0.02 -0.01 0.01 -0.23 -0.03 0.06 0.15 0.08 -0.12 18 7 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 19 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 20 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 21 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 22 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 8 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 24 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 1 0.03 0.05 -0.01 0.04 0.11 0.02 0.07 0.09 -0.02 26 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 27 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 -0.58 -0.19 -0.15 0.03 0.01 0.01 0.05 0.01 0.01 30 1 0.60 0.20 0.15 -0.00 0.00 0.00 0.02 0.01 0.01 31 8 0.01 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 32 6 -0.02 0.00 0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 -0.06 -0.21 -0.06 -0.00 0.01 0.00 0.00 0.01 0.01 34 1 0.03 -0.00 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 35 1 0.09 0.21 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 67 68 69 A A A Frequencies -- 1358.8297 1368.0431 1391.2976 Red. masses -- 17.7883 1.6780 1.3094 Frc consts -- 19.3515 1.8503 1.4934 IR Inten -- 310.8203 42.5463 18.6809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.06 0.08 0.05 -0.00 0.03 -0.01 2 6 -0.00 -0.02 0.01 -0.01 0.00 -0.04 -0.01 -0.01 0.01 3 6 0.00 0.01 0.01 0.07 0.04 -0.08 0.01 0.00 -0.01 4 6 0.01 0.04 -0.00 -0.03 -0.05 0.05 -0.01 0.01 0.01 5 6 0.00 -0.03 -0.01 0.04 0.07 -0.05 0.00 0.01 -0.03 6 6 -0.00 0.02 0.04 -0.06 -0.07 -0.05 0.08 -0.01 0.03 7 1 0.01 0.01 0.02 -0.01 0.02 0.09 0.03 0.05 0.02 8 1 0.02 0.09 -0.10 -0.14 -0.16 0.24 -0.02 0.06 -0.04 9 1 -0.00 0.02 -0.01 -0.12 -0.24 0.03 -0.14 -0.21 -0.05 10 1 -0.03 -0.04 -0.02 -0.17 -0.34 0.01 0.01 -0.02 0.01 11 1 -0.05 -0.24 0.01 0.04 0.36 0.02 -0.01 -0.03 0.01 12 1 0.01 -0.01 -0.02 -0.23 -0.18 0.38 0.03 -0.03 -0.02 13 1 0.04 0.02 -0.05 -0.10 -0.09 0.14 -0.12 -0.10 0.20 14 1 0.01 -0.09 -0.19 0.03 0.10 0.33 -0.36 -0.02 -0.10 15 6 -0.01 -0.00 -0.01 -0.03 -0.02 0.03 0.00 -0.00 0.00 16 1 0.03 -0.01 0.00 -0.17 -0.15 -0.00 -0.01 -0.01 -0.00 17 1 0.02 -0.03 0.04 0.04 -0.08 0.10 -0.00 -0.00 0.01 18 7 0.03 -0.00 0.01 0.01 -0.04 -0.01 0.00 -0.01 -0.00 19 6 -0.01 0.04 0.01 -0.02 0.05 -0.00 -0.00 0.01 -0.00 20 8 0.00 -0.01 -0.00 0.01 0.00 0.02 0.00 0.00 0.00 21 16 -0.34 -0.32 -0.17 -0.01 -0.00 -0.00 0.00 0.00 0.00 22 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 8 0.15 0.46 0.29 0.00 0.01 0.00 -0.00 -0.00 -0.00 24 8 0.51 0.16 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 25 1 -0.03 -0.02 0.04 0.04 -0.03 -0.14 0.00 0.02 -0.02 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 27 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.06 -0.02 29 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.48 0.18 0.07 30 1 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.46 0.18 0.16 31 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.03 -0.00 32 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.00 33 1 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.15 0.12 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.08 0.24 0.02 35 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.10 0.15 -0.09 70 71 72 A A A Frequencies -- 1412.3124 1412.5665 1415.0629 Red. masses -- 2.0459 1.1799 1.3352 Frc consts -- 2.4044 1.3872 1.5752 IR Inten -- 28.7047 18.1048 74.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.03 -0.03 -0.03 -0.02 0.00 -0.02 0.01 2 6 0.02 -0.04 -0.13 0.02 -0.05 0.00 0.02 -0.02 -0.03 3 6 0.03 0.09 0.16 0.02 -0.03 -0.07 0.00 0.00 0.00 4 6 -0.04 -0.10 -0.09 -0.02 0.01 -0.01 -0.01 -0.01 -0.03 5 6 -0.04 -0.01 0.08 0.00 0.01 -0.02 -0.00 -0.01 0.02 6 6 0.03 0.00 0.02 0.04 -0.00 0.01 -0.08 0.01 -0.03 7 1 0.06 0.12 0.26 0.20 0.30 0.37 0.07 0.10 0.17 8 1 -0.18 0.02 0.04 -0.41 0.45 0.04 -0.18 0.11 0.08 9 1 -0.13 -0.26 -0.12 0.05 0.11 0.01 0.12 0.17 0.03 10 1 -0.22 -0.32 -0.03 0.09 0.11 0.02 -0.03 -0.01 -0.01 11 1 0.12 0.25 -0.05 0.28 -0.01 0.20 0.19 0.02 0.10 12 1 0.25 0.18 -0.33 -0.01 -0.01 0.01 -0.03 0.05 -0.01 13 1 0.05 0.03 -0.22 -0.06 -0.04 0.12 0.09 0.09 -0.15 14 1 -0.11 -0.08 -0.19 -0.12 0.04 0.04 0.31 0.02 0.09 15 6 -0.00 -0.02 -0.04 -0.00 0.01 0.02 -0.00 -0.00 -0.00 16 1 0.15 0.02 -0.00 -0.08 -0.06 -0.00 0.00 -0.00 0.00 17 1 -0.22 -0.07 0.11 0.06 0.01 -0.01 -0.01 -0.00 0.00 18 7 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 20 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 16 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.03 0.13 0.08 -0.10 0.01 0.23 -0.06 0.02 0.18 26 6 -0.02 -0.00 0.00 -0.03 -0.00 -0.01 0.06 0.02 0.01 27 8 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.00 29 1 -0.03 -0.02 -0.00 -0.04 -0.02 -0.00 0.02 0.04 -0.01 30 1 -0.03 -0.02 -0.01 -0.03 -0.02 -0.02 0.02 0.04 0.02 31 8 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.00 32 6 0.01 0.02 0.00 0.02 0.03 0.00 -0.06 -0.10 -0.02 33 1 -0.05 -0.05 -0.04 -0.09 -0.08 -0.07 0.29 0.24 0.20 34 1 -0.02 -0.10 -0.00 -0.03 -0.16 -0.01 0.08 0.49 0.02 35 1 -0.07 -0.05 0.01 -0.11 -0.08 0.02 0.35 0.23 -0.04 73 74 75 A A A Frequencies -- 1420.9736 1430.3333 1471.8166 Red. masses -- 1.1371 1.6176 1.4887 Frc consts -- 1.3527 1.9499 1.9000 IR Inten -- 33.8699 14.9871 23.5230 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.00 -0.03 0.01 -0.02 -0.02 -0.03 2 6 0.01 0.03 -0.02 0.01 -0.00 -0.01 -0.05 -0.01 0.10 3 6 -0.04 -0.01 0.01 0.00 0.00 0.01 0.10 0.08 -0.06 4 6 -0.01 0.02 -0.06 0.01 -0.01 -0.00 -0.05 -0.07 -0.03 5 6 0.02 0.01 -0.02 0.00 -0.02 0.03 -0.02 0.01 0.02 6 6 -0.01 -0.01 -0.00 -0.10 0.01 -0.03 0.01 0.00 0.00 7 1 -0.07 -0.12 -0.19 0.01 0.01 0.05 -0.08 -0.14 -0.23 8 1 0.08 -0.29 0.16 -0.04 0.03 0.02 0.36 0.02 -0.36 9 1 -0.06 -0.12 0.00 0.13 0.19 0.03 0.02 0.09 0.05 10 1 -0.07 -0.13 -0.00 -0.03 0.02 -0.02 0.12 0.12 0.03 11 1 0.39 -0.37 0.30 -0.01 0.07 -0.03 0.35 0.26 0.17 12 1 -0.05 -0.05 0.08 -0.06 0.07 0.01 0.07 0.06 -0.10 13 1 -0.05 -0.06 0.07 0.13 0.13 -0.17 0.01 0.03 -0.06 14 1 0.00 0.00 0.03 0.37 0.02 0.08 -0.02 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 16 1 0.06 0.10 0.01 0.00 -0.01 -0.00 -0.17 -0.34 -0.04 17 1 0.03 0.05 -0.09 -0.01 -0.01 0.01 -0.14 -0.15 0.30 18 7 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 19 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 20 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 17 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 24 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 1 -0.17 0.10 0.55 0.01 -0.02 -0.02 -0.04 0.08 0.22 26 6 0.01 -0.01 0.00 0.12 0.03 0.02 0.01 0.00 0.00 27 8 -0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.01 -0.00 -0.08 -0.08 -0.02 0.00 -0.00 -0.00 29 1 0.02 0.00 0.00 0.39 0.18 0.02 0.00 -0.00 0.00 30 1 0.02 0.00 0.01 0.36 0.18 0.17 0.00 -0.00 -0.00 31 8 -0.00 -0.00 -0.00 -0.05 0.00 -0.01 -0.00 -0.00 -0.00 32 6 0.01 0.01 0.00 0.08 0.06 0.02 0.00 0.00 0.00 33 1 -0.05 -0.03 -0.02 -0.28 -0.09 -0.08 -0.00 -0.00 -0.00 34 1 -0.01 -0.07 -0.00 -0.02 -0.31 -0.00 -0.00 -0.00 0.00 35 1 -0.05 -0.03 0.00 -0.29 -0.09 -0.06 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 1480.5840 1489.5596 1495.3040 Red. masses -- 1.0380 1.0517 1.0892 Frc consts -- 1.3407 1.3749 1.4349 IR Inten -- 9.1172 3.3024 14.4986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.05 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 -0.02 6 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 8 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.16 0.01 0.44 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.32 -0.23 0.23 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 12 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.37 0.38 -0.02 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.19 0.37 0.33 14 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 18 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 20 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 22 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 27 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.01 -0.00 -0.02 0.02 0.04 0.00 0.00 0.00 0.00 29 1 -0.00 -0.04 0.00 -0.01 -0.27 0.21 -0.00 -0.02 0.01 30 1 -0.00 0.04 0.00 0.09 -0.27 -0.19 0.00 -0.02 -0.01 31 8 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 32 6 0.01 -0.00 -0.05 0.02 -0.04 0.01 -0.00 0.00 -0.00 33 1 -0.49 -0.06 -0.07 -0.30 0.41 0.28 0.00 -0.00 -0.00 34 1 -0.17 0.01 0.68 -0.05 -0.28 -0.01 -0.00 0.00 0.00 35 1 0.47 0.06 0.16 -0.13 0.41 -0.39 0.00 -0.00 0.01 79 80 81 A A A Frequencies -- 1509.4864 1514.3925 1515.3813 Red. masses -- 1.1239 1.1624 1.3203 Frc consts -- 1.5089 1.5707 1.7864 IR Inten -- 19.8839 19.1912 62.7751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 -0.00 -0.00 0.00 0.00 -0.01 0.02 2 6 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.03 3 6 0.03 0.02 -0.00 0.05 0.03 -0.01 0.08 0.05 -0.02 4 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 5 6 -0.01 0.04 0.02 -0.00 -0.00 0.00 0.00 -0.02 -0.01 6 6 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 7 1 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.02 -0.02 -0.00 8 1 0.02 0.01 -0.04 0.04 0.02 -0.06 0.08 0.02 -0.11 9 1 -0.15 0.06 0.47 0.02 0.02 -0.02 0.09 -0.01 -0.26 10 1 0.34 -0.21 0.24 -0.01 0.02 -0.01 -0.17 0.14 -0.12 11 1 0.01 0.04 0.01 0.03 0.06 0.01 0.07 0.10 0.03 12 1 0.29 -0.28 -0.00 -0.00 0.01 -0.01 -0.16 0.18 -0.03 13 1 -0.13 -0.27 -0.29 0.01 0.02 -0.01 0.09 0.18 0.16 14 1 0.02 0.01 -0.01 0.02 0.00 0.00 -0.03 -0.01 -0.00 15 6 -0.03 -0.04 0.02 -0.04 -0.05 0.02 -0.07 -0.08 0.04 16 1 0.08 0.25 0.05 0.08 0.26 0.06 0.13 0.44 0.10 17 1 0.08 0.08 -0.23 0.09 0.09 -0.25 0.15 0.15 -0.43 18 7 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 19 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 20 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 26 6 0.00 0.01 0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 27 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 0.00 -0.01 0.00 -0.04 0.06 -0.01 0.02 -0.03 0.01 29 1 -0.02 0.09 -0.08 0.16 -0.37 0.39 -0.09 0.20 -0.21 30 1 -0.06 0.09 0.06 0.33 -0.37 -0.26 -0.18 0.20 0.14 31 8 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 32 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 33 1 -0.03 0.05 0.03 0.13 -0.21 -0.14 -0.07 0.11 0.08 34 1 -0.00 -0.03 -0.00 0.02 0.14 0.00 -0.01 -0.08 -0.00 35 1 -0.01 0.05 -0.04 0.05 -0.21 0.19 -0.03 0.11 -0.10 82 83 84 A A A Frequencies -- 1741.0146 1752.4259 2960.1757 Red. masses -- 10.8786 12.2599 1.0688 Frc consts -- 19.4279 22.1827 5.5178 IR Inten -- 336.8769 641.1783 21.9378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.01 -0.00 0.01 0.01 -0.01 0.03 -0.02 0.00 3 6 -0.01 0.00 0.01 -0.06 -0.02 0.01 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.05 0.03 -0.03 5 6 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.04 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.10 -0.04 0.00 -0.02 -0.04 -0.41 0.27 -0.05 8 1 0.04 -0.06 0.01 0.02 -0.02 0.01 0.06 0.04 0.05 9 1 -0.04 -0.09 -0.09 0.00 0.01 0.01 0.02 -0.01 0.01 10 1 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 11 1 0.02 -0.05 0.02 -0.04 -0.01 -0.02 -0.07 0.02 0.08 12 1 -0.02 -0.00 -0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 13 1 -0.02 -0.02 0.09 -0.02 -0.04 -0.00 -0.03 0.02 -0.01 14 1 0.27 -0.08 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 -0.00 0.04 -0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.15 0.07 -0.04 0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.14 -0.06 0.09 -0.00 0.00 -0.00 18 7 0.00 -0.00 0.00 -0.01 -0.12 -0.08 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.01 0.35 0.39 0.62 -0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.26 -0.17 -0.39 0.00 -0.00 -0.00 21 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 22 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 24 8 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 25 1 -0.02 0.01 0.06 0.03 0.04 -0.01 0.72 -0.39 0.25 26 6 -0.22 0.72 -0.06 -0.00 0.01 -0.00 -0.00 0.00 -0.00 27 8 0.12 -0.46 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.03 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.12 0.03 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 0.15 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 8 0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 6 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.03 0.07 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 2972.8035 3044.3820 3063.5506 Red. masses -- 1.0687 1.0349 1.0575 Frc consts -- 5.5648 5.6514 5.8479 IR Inten -- 109.7519 18.6406 21.6349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 2 6 -0.05 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.70 -0.47 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.10 -0.07 -0.08 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 9 1 -0.04 0.02 -0.01 0.00 -0.00 0.00 0.12 -0.08 0.04 10 1 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.06 0.02 0.09 11 1 -0.04 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.02 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 21 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 22 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 0.42 -0.23 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 29 1 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.24 -0.36 -0.51 30 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.03 -0.38 0.60 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.03 -0.04 -0.01 0.01 -0.01 0.00 33 1 -0.00 -0.00 0.00 0.00 0.31 -0.49 0.00 0.02 -0.04 34 1 -0.00 0.00 -0.00 0.53 -0.14 0.13 -0.10 0.03 -0.03 35 1 0.00 -0.00 -0.00 -0.23 0.32 0.44 -0.01 0.01 0.03 88 89 90 A A A Frequencies -- 3064.4754 3071.8017 3087.8645 Red. masses -- 1.0619 1.0613 1.0823 Frc consts -- 5.8758 5.9004 6.0799 IR Inten -- 15.3735 12.6917 13.1416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.02 0.06 0.02 0.00 -0.02 -0.01 6 6 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.07 0.03 7 1 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 8 1 -0.06 -0.05 -0.06 -0.00 -0.00 -0.00 0.03 0.03 0.03 9 1 0.65 -0.39 0.20 -0.00 0.00 -0.00 -0.12 0.07 -0.04 10 1 -0.30 0.12 0.45 -0.00 0.00 0.01 0.06 -0.03 -0.10 11 1 0.00 -0.00 -0.00 -0.03 0.01 0.04 0.01 -0.00 -0.02 12 1 0.02 0.02 0.02 -0.37 -0.33 -0.42 0.12 0.11 0.13 13 1 -0.04 0.02 -0.01 0.59 -0.36 0.13 -0.15 0.09 -0.03 14 1 0.02 0.16 -0.08 0.03 0.25 -0.11 0.10 0.84 -0.39 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.05 0.07 0.10 -0.00 0.00 0.00 -0.00 0.01 0.01 30 1 0.01 0.07 -0.12 -0.00 0.00 -0.01 -0.00 0.01 -0.01 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 35 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 3098.2878 3104.5115 3109.8052 Red. masses -- 1.1061 1.0893 1.1041 Frc consts -- 6.2560 6.1858 6.2913 IR Inten -- 0.3403 13.5006 7.0248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.07 -0.04 -0.04 2 6 0.00 0.00 0.00 -0.06 -0.04 -0.05 0.01 0.00 0.01 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 0.11 -0.09 0.00 -0.06 0.04 -0.01 8 1 -0.00 -0.00 -0.00 0.60 0.49 0.57 -0.12 -0.10 -0.11 9 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.46 0.28 -0.16 10 1 0.00 -0.00 -0.00 -0.12 0.04 0.19 -0.40 0.16 0.65 11 1 -0.00 0.00 0.00 -0.02 0.00 0.03 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.03 13 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 14 1 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.02 -0.01 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 16 1 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.00 -0.08 17 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.06 0.03 18 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 24 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 0.02 -0.00 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 -0.20 0.32 0.41 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.02 -0.29 0.43 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.02 0.00 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -0.00 0.25 -0.38 -0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.01 -0.00 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 35 1 0.18 -0.26 -0.34 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3110.8669 3112.4869 3116.8433 Red. masses -- 1.0560 1.1010 1.1059 Frc consts -- 6.0210 6.2841 6.3296 IR Inten -- 1.6626 28.7060 9.9697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.00 -0.05 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.04 0.03 -0.02 0.00 -0.00 0.00 0.03 -0.02 0.01 10 1 -0.04 0.02 0.06 0.00 -0.00 -0.00 0.02 -0.01 -0.02 11 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.38 0.47 13 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.56 -0.36 0.11 14 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 15 6 0.02 0.05 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.13 -0.03 0.76 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 -0.09 -0.53 -0.31 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.01 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 0.03 -0.05 -0.07 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.00 -0.05 0.07 0.00 0.00 -0.00 31 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 32 6 -0.00 0.00 0.00 -0.07 0.05 -0.02 0.00 -0.00 0.00 33 1 0.00 0.00 -0.00 -0.02 -0.21 0.34 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.77 -0.19 0.19 -0.01 0.00 -0.00 35 1 0.00 -0.00 -0.00 0.14 -0.21 -0.30 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3122.3607 3129.9396 3194.3736 Red. masses -- 1.1069 1.0886 1.1130 Frc consts -- 6.3579 6.2831 6.6916 IR Inten -- 51.7459 4.3777 0.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.05 -0.02 -0.07 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.55 0.14 0.81 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.06 0.04 -0.01 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.08 16 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.10 -0.03 0.61 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.68 0.37 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 21 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 -0.00 0.00 -0.09 0.05 -0.05 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 28 6 0.02 -0.00 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 -0.16 0.26 0.34 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.02 -0.25 0.37 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.02 -0.00 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.30 0.45 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 35 1 -0.21 0.30 0.39 -0.00 0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 17 and mass 34.96885 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 309.04377 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2815.03884******************** X 0.99985 0.01744 0.00124 Y -0.01745 0.99979 0.01111 Z -0.00105 -0.01113 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03077 0.00732 0.00675 Rotational constants (GHZ): 0.64111 0.15257 0.14067 1 imaginary frequencies ignored. Zero-point vibrational energy 713604.3 (Joules/Mol) 170.55552 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.53 35.89 56.68 78.06 93.96 (Kelvin) 115.32 135.62 162.90 203.88 217.60 270.21 293.19 359.65 384.22 401.09 415.76 432.08 445.02 475.79 493.60 555.53 591.28 599.12 648.46 685.89 721.24 733.63 778.18 792.08 927.54 963.98 1042.36 1081.47 1106.93 1117.84 1139.25 1176.21 1192.13 1225.91 1266.32 1273.20 1337.96 1357.78 1406.22 1429.54 1481.95 1507.64 1519.67 1555.29 1592.01 1612.96 1634.48 1650.83 1681.67 1694.56 1699.87 1720.37 1742.81 1776.63 1841.75 1846.46 1865.05 1870.02 1928.96 1944.60 1955.05 1968.31 2001.77 2032.00 2032.37 2035.96 2044.46 2057.93 2117.62 2130.23 2143.14 2151.41 2171.81 2178.87 2180.30 2504.93 2521.35 4259.03 4277.20 4380.19 4407.77 4409.10 4419.64 4442.75 4457.75 4466.70 4474.32 4475.84 4478.17 4484.44 4492.38 4503.29 4595.99 Zero-point correction= 0.271798 (Hartree/Particle) Thermal correction to Energy= 0.290932 Thermal correction to Enthalpy= 0.291877 Thermal correction to Gibbs Free Energy= 0.220962 Sum of electronic and zero-point Energies= -1718.249920 Sum of electronic and thermal Energies= -1718.230786 Sum of electronic and thermal Enthalpies= -1718.229841 Sum of electronic and thermal Free Energies= -1718.300756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 182.563 70.284 149.253 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.081 Rotational 0.889 2.981 34.412 Vibrational 180.785 64.322 71.760 Vibration 1 0.593 1.987 8.133 Vibration 2 0.593 1.985 6.195 Vibration 3 0.594 1.981 5.289 Vibration 4 0.596 1.976 4.656 Vibration 5 0.597 1.971 4.290 Vibration 6 0.600 1.963 3.887 Vibration 7 0.603 1.953 3.570 Vibration 8 0.607 1.938 3.213 Vibration 9 0.615 1.912 2.781 Vibration 10 0.619 1.901 2.657 Vibration 11 0.632 1.857 2.249 Vibration 12 0.639 1.835 2.099 Vibration 13 0.663 1.763 1.731 Vibration 14 0.672 1.734 1.615 Vibration 15 0.679 1.713 1.541 Vibration 16 0.686 1.694 1.480 Vibration 17 0.693 1.673 1.415 Vibration 18 0.699 1.656 1.366 Vibration 19 0.713 1.614 1.257 Vibration 20 0.722 1.589 1.198 Vibration 21 0.755 1.500 1.015 Vibration 22 0.775 1.446 0.923 Vibration 23 0.780 1.435 0.904 Vibration 24 0.809 1.359 0.794 Vibration 25 0.833 1.302 0.719 Vibration 26 0.857 1.247 0.655 Vibration 27 0.865 1.228 0.634 Vibration 28 0.896 1.160 0.563 Vibration 29 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.231642-101 -101.635183 -234.023657 Total V=0 0.241482D+24 23.382886 53.841084 Vib (Bot) 0.146612-116 -116.833832 -269.019840 Vib (Bot) 1 0.220373D+02 1.343158 3.092736 Vib (Bot) 2 0.830132D+01 0.919147 2.116414 Vib (Bot) 3 0.525233D+01 0.720352 1.658672 Vib (Bot) 4 0.380845D+01 0.580748 1.337222 Vib (Bot) 5 0.316014D+01 0.499706 1.150616 Vib (Bot) 6 0.256948D+01 0.409845 0.943703 Vib (Bot) 7 0.217955D+01 0.338367 0.779119 Vib (Bot) 8 0.180771D+01 0.257128 0.592060 Vib (Bot) 9 0.143424D+01 0.156622 0.360636 Vib (Bot) 10 0.134025D+01 0.127187 0.292860 Vib (Bot) 11 0.106654D+01 0.027975 0.064416 Vib (Bot) 12 0.977057D+00 -0.010080 -0.023210 Vib (Bot) 13 0.780801D+00 -0.107460 -0.247435 Vib (Bot) 14 0.724787D+00 -0.139789 -0.321877 Vib (Bot) 15 0.690116D+00 -0.161078 -0.370895 Vib (Bot) 16 0.662150D+00 -0.179043 -0.412262 Vib (Bot) 17 0.633163D+00 -0.198485 -0.457028 Vib (Bot) 18 0.611592D+00 -0.213538 -0.491690 Vib (Bot) 19 0.564771D+00 -0.248128 -0.571335 Vib (Bot) 20 0.540187D+00 -0.267455 -0.615839 Vib (Bot) 21 0.466264D+00 -0.331368 -0.763002 Vib (Bot) 22 0.430195D+00 -0.366334 -0.843516 Vib (Bot) 23 0.422830D+00 -0.373834 -0.860784 Vib (Bot) 24 0.380269D+00 -0.419909 -0.966876 Vib (Bot) 25 0.351817D+00 -0.453683 -1.044643 Vib (Bot) 26 0.327484D+00 -0.484809 -1.116315 Vib (Bot) 27 0.319482D+00 -0.495553 -1.141053 Vib (Bot) 28 0.292693D+00 -0.533587 -1.228630 Vib (Bot) 29 0.284916D+00 -0.545283 -1.255559 Vib (V=0) 0.152840D+09 8.184237 18.844901 Vib (V=0) 1 0.225430D+02 1.353011 3.115423 Vib (V=0) 2 0.881636D+01 0.945289 2.176609 Vib (V=0) 3 0.577608D+01 0.761633 1.753725 Vib (V=0) 4 0.434113D+01 0.637603 1.468135 Vib (V=0) 5 0.369945D+01 0.568137 1.308184 Vib (V=0) 6 0.311767D+01 0.493831 1.137087 Vib (V=0) 7 0.273617D+01 0.437143 1.006558 Vib (V=0) 8 0.237558D+01 0.375770 0.865242 Vib (V=0) 9 0.201890D+01 0.305114 0.702552 Vib (V=0) 10 0.193048D+01 0.285666 0.657771 Vib (V=0) 11 0.167792D+01 0.224772 0.517556 Vib (V=0) 12 0.159756D+01 0.203457 0.468478 Vib (V=0) 13 0.142717D+01 0.154477 0.355696 Vib (V=0) 14 0.138052D+01 0.140043 0.322461 Vib (V=0) 15 0.135221D+01 0.131044 0.301740 Vib (V=0) 16 0.132972D+01 0.123762 0.284972 Vib (V=0) 17 0.130678D+01 0.116203 0.267567 Vib (V=0) 18 0.128996D+01 0.110578 0.254615 Vib (V=0) 19 0.125430D+01 0.098401 0.226577 Vib (V=0) 20 0.123607D+01 0.092044 0.211939 Vib (V=0) 21 0.118367D+01 0.073230 0.168618 Vib (V=0) 22 0.115960D+01 0.064307 0.148072 Vib (V=0) 23 0.115482D+01 0.062513 0.143942 Vib (V=0) 24 0.112818D+01 0.052377 0.120602 Vib (V=0) 25 0.111137D+01 0.045859 0.105595 Vib (V=0) 26 0.109770D+01 0.040484 0.093218 Vib (V=0) 27 0.109335D+01 0.038761 0.089250 Vib (V=0) 28 0.107937D+01 0.033170 0.076377 Vib (V=0) 29 0.107548D+01 0.031602 0.072767 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.213542D+09 8.329484 19.179345 Rotational 0.739886D+07 6.869165 15.816837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001265 -0.000004015 0.000001388 2 6 -0.000000029 -0.000002206 0.000004156 3 6 -0.000001192 0.000001347 0.000003249 4 6 -0.000001555 0.000003156 0.000001566 5 6 -0.000000277 0.000001365 -0.000001239 6 6 0.000000858 -0.000002193 -0.000000049 7 1 -0.000000187 -0.000000937 0.000002631 8 1 0.000000118 -0.000001387 0.000002005 9 1 0.000000749 -0.000001763 -0.000000294 10 1 0.000000802 -0.000002630 0.000001014 11 1 -0.000000936 0.000002281 0.000000257 12 1 -0.000000257 0.000001111 -0.000000852 13 1 0.000000082 0.000000545 -0.000001403 14 1 0.000000725 -0.000001385 -0.000000924 15 6 -0.000001933 0.000002810 0.000003887 16 1 -0.000001184 0.000002229 0.000001545 17 1 -0.000000776 0.000000683 0.000002465 18 7 -0.000000858 0.000003479 -0.000002604 19 6 -0.000000872 0.000001786 0.000000329 20 8 -0.000000046 -0.000000023 0.000001240 21 16 0.000000178 0.000004768 -0.000009823 22 17 0.000003778 -0.000003778 -0.000011076 23 8 0.000000029 0.000004899 -0.000010031 24 8 0.000000257 0.000003977 -0.000007367 25 1 -0.000000862 0.000001415 0.000001501 26 6 0.000000333 -0.000002230 0.000002535 27 8 -0.000000402 -0.000002482 0.000006482 28 6 0.000000137 -0.000002069 0.000003157 29 1 0.000000226 -0.000001704 0.000002054 30 1 -0.000000413 0.000000056 0.000001851 31 8 0.000000754 -0.000002583 0.000001138 32 6 0.000000607 -0.000002035 0.000000856 33 1 0.000000715 -0.000001736 -0.000000211 34 1 0.000000091 -0.000000781 0.000000983 35 1 0.000000075 0.000000030 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011076 RMS 0.000002693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00017 0.00002 0.00020 0.00037 0.00077 Eigenvalues --- 0.00127 0.00151 0.00208 0.00298 0.00365 Eigenvalues --- 0.00425 0.00580 0.00665 0.00829 0.01004 Eigenvalues --- 0.01151 0.01247 0.01837 0.02237 0.02390 Eigenvalues --- 0.02657 0.02949 0.03155 0.03654 0.04248 Eigenvalues --- 0.04493 0.04764 0.04852 0.05071 0.05200 Eigenvalues --- 0.05256 0.05544 0.05699 0.05769 0.05924 Eigenvalues --- 0.06293 0.06442 0.06581 0.06840 0.07632 Eigenvalues --- 0.08212 0.08414 0.08965 0.09895 0.10763 Eigenvalues --- 0.11072 0.11276 0.11511 0.12242 0.12458 Eigenvalues --- 0.13311 0.13616 0.14564 0.14914 0.15549 Eigenvalues --- 0.16224 0.17077 0.17688 0.18659 0.19645 Eigenvalues --- 0.24279 0.25706 0.26728 0.27342 0.29026 Eigenvalues --- 0.29520 0.31218 0.35673 0.37598 0.40493 Eigenvalues --- 0.43511 0.44214 0.46928 0.52221 0.56863 Eigenvalues --- 0.60577 0.61364 0.63632 0.66884 0.68824 Eigenvalues --- 0.74562 0.75004 0.76226 0.77691 0.77941 Eigenvalues --- 0.81924 0.84175 0.85510 0.86723 0.88044 Eigenvalues --- 0.88491 0.90233 0.90642 0.95554 0.98942 Eigenvalues --- 1.07227 1.53124 1.55027 1.61764 Eigenvectors required to have negative eigenvalues: X23 Z23 X20 Y22 Z22 1 0.30817 -0.27061 -0.25691 -0.24798 -0.22009 Z20 Z24 X22 Y10 Y9 1 0.21555 0.21355 -0.21171 0.21136 0.19051 Angle between quadratic step and forces= 89.99 degrees. Linear search not attempted -- option 19 set. B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.92131 0.00000 0.00000 0.00000 0.00001 -1.92131 Y1 1.01886 -0.00000 0.00000 0.00000 0.00000 1.01886 Z1 2.87846 0.00000 0.00000 0.00001 0.00001 2.87847 X2 -1.10451 -0.00000 0.00000 0.00000 0.00000 -1.10450 Y2 3.51796 -0.00000 0.00000 -0.00000 0.00000 3.51796 Z2 1.62549 0.00000 0.00000 0.00000 0.00000 1.62549 X3 -0.05861 -0.00000 0.00000 -0.00000 -0.00000 -0.05861 Y3 3.21586 0.00000 0.00000 -0.00001 -0.00000 3.21585 Z3 -0.92306 0.00000 0.00000 0.00000 -0.00000 -0.92306 X4 -1.28146 -0.00000 0.00000 -0.00001 -0.00001 -1.28147 Y4 1.41276 0.00000 0.00000 -0.00001 -0.00001 1.41275 Z4 -2.64797 0.00000 0.00000 0.00001 0.00001 -2.64796 X5 -2.03748 -0.00000 0.00000 -0.00001 -0.00001 -2.03749 Y5 -1.09376 0.00000 0.00000 -0.00001 -0.00001 -1.09377 Z5 -1.38797 -0.00000 0.00000 0.00001 0.00002 -1.38796 X6 -3.44720 0.00000 0.00000 -0.00000 -0.00000 -3.44720 Y6 -0.69658 -0.00000 0.00000 0.00000 0.00000 -0.69658 Z6 1.12263 -0.00000 0.00000 0.00002 0.00002 1.12265 X7 -2.81612 -0.00000 0.00000 0.00000 0.00000 -2.81612 Y7 4.66474 -0.00000 0.00000 0.00000 0.00000 4.66474 Z7 1.33351 0.00000 0.00000 0.00001 0.00001 1.33351 X8 0.16703 0.00000 0.00000 0.00001 0.00001 0.16704 Y8 4.60117 -0.00000 0.00000 0.00000 0.00000 4.60117 Z8 2.82515 0.00000 0.00000 -0.00000 -0.00000 2.82515 X9 -0.23107 0.00000 0.00000 0.00000 0.00001 -0.23106 Y9 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00029 Z9 3.46753 -0.00000 0.00000 0.00001 0.00001 3.46754 X10 -2.99106 0.00000 0.00000 0.00001 0.00001 -2.99105 Y10 1.46257 -0.00000 0.00000 0.00001 0.00001 1.46258 Z10 4.57812 0.00000 0.00000 0.00001 0.00001 4.57813 X11 -0.13793 -0.00000 0.00000 -0.00001 -0.00001 -0.13794 Y11 1.10413 0.00000 0.00000 -0.00001 -0.00001 1.10411 Z11 -4.32380 0.00000 0.00000 0.00001 0.00001 -4.32380 X12 -3.17885 -0.00000 0.00000 -0.00001 -0.00001 -3.17886 Y12 -2.19100 0.00000 0.00000 -0.00001 -0.00001 -2.19100 Z12 -2.70069 -0.00000 0.00000 0.00002 0.00002 -2.70067 X13 -0.31880 0.00000 0.00000 -0.00001 -0.00001 -0.31881 Y13 -2.16332 0.00000 0.00000 -0.00001 -0.00001 -2.16332 Z13 -1.01758 -0.00000 0.00000 0.00001 0.00001 -1.01757 X14 -3.67347 0.00000 0.00000 -0.00000 -0.00000 -3.67347 Y14 -2.53690 -0.00000 0.00000 0.00000 0.00000 -2.53690 Z14 2.01524 -0.00000 0.00000 0.00002 0.00002 2.01526 X15 2.15955 -0.00000 0.00000 -0.00001 -0.00001 2.15954 Y15 4.57624 0.00000 0.00000 -0.00001 -0.00000 4.57623 Z15 -1.64291 0.00000 0.00000 -0.00001 -0.00001 -1.64292 X16 2.51563 -0.00000 0.00000 -0.00001 -0.00001 2.51562 Y16 4.64691 0.00000 0.00000 -0.00001 -0.00001 4.64690 Z16 -3.66105 0.00000 0.00000 -0.00001 -0.00001 -3.66106 X17 2.42560 -0.00000 0.00000 -0.00001 -0.00001 2.42559 Y17 6.36539 0.00000 0.00000 -0.00000 -0.00000 6.36539 Z17 -0.68527 0.00000 0.00000 -0.00001 -0.00002 -0.68528 X18 4.24487 -0.00000 0.00000 -0.00001 -0.00001 4.24487 Y18 0.46799 0.00000 0.00000 -0.00000 -0.00000 0.46799 Z18 -1.59796 -0.00000 0.00000 -0.00000 -0.00000 -1.59797 X19 4.31681 -0.00000 0.00000 -0.00000 -0.00000 4.31681 Y19 2.68833 0.00000 0.00000 -0.00000 0.00000 2.68833 Z19 -0.40041 0.00000 0.00000 -0.00001 -0.00001 -0.40042 X20 5.50848 -0.00000 0.00000 0.00000 0.00000 5.50849 Y20 3.50308 -0.00000 0.00000 0.00001 0.00001 3.50309 Z20 1.35977 0.00000 0.00000 -0.00002 -0.00002 1.35975 X21 6.18241 0.00000 0.00000 -0.00000 -0.00000 6.18241 Y21 -1.72459 0.00000 0.00000 -0.00000 0.00000 -1.72459 Z21 -0.82752 -0.00001 0.00000 -0.00000 -0.00000 -0.82753 X22 5.13581 0.00000 0.00000 0.00001 0.00002 5.13583 Y22 -2.56989 -0.00000 0.00000 0.00001 0.00002 -2.56987 Z22 2.96348 -0.00001 0.00000 0.00001 0.00001 2.96348 X23 5.51332 0.00000 0.00000 -0.00001 -0.00001 5.51331 Y23 -3.95596 0.00000 0.00000 -0.00001 -0.00001 -3.95597 Z23 -2.21070 -0.00001 0.00000 0.00001 0.00001 -2.21069 X24 8.78482 0.00000 0.00000 -0.00000 -0.00000 8.78482 Y24 -0.97485 0.00000 0.00000 0.00000 0.00000 -0.97485 Z24 -0.69433 -0.00001 0.00000 -0.00002 -0.00002 -0.69435 X25 -3.00364 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0.00000 0.00000 -7.73433 Y31 -1.53585 -0.00000 0.00000 0.00000 0.00000 -1.53585 Z31 0.25359 0.00000 0.00000 -0.00001 -0.00000 0.25359 X32 -11.80421 0.00000 0.00000 0.00001 0.00001 -11.80420 Y32 -3.21008 -0.00000 0.00000 0.00000 0.00000 -3.21008 Z32 -0.75453 0.00000 0.00000 -0.00004 -0.00003 -0.75456 X33 -11.83966 0.00000 0.00000 0.00001 0.00001 -11.83965 Y33 -4.31326 -0.00000 0.00000 -0.00001 -0.00001 -4.31327 Z33 0.98374 -0.00000 0.00000 -0.00005 -0.00004 0.98370 X34 -13.74390 0.00000 0.00000 0.00001 0.00001 -13.74389 Y34 -2.73316 -0.00000 0.00000 0.00001 0.00001 -2.73315 Z34 -1.25798 0.00000 0.00000 -0.00004 -0.00003 -1.25801 X35 -11.01266 0.00000 0.00000 0.00002 0.00002 -11.01264 Y35 -4.37292 0.00000 0.00000 0.00002 0.00002 -4.37290 Z35 -2.25836 -0.00000 0.00000 -0.00004 -0.00004 -2.25839 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000045 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.324046D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.567859D+01 0.144335D+02 0.481451D+02 x -0.536279D+01 -0.136309D+02 -0.454676D+02 y 0.177133D+01 0.450228D+01 0.150180D+02 z -0.590968D+00 -0.150209D+01 -0.501044D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.234792D+03 0.347927D+02 0.387120D+02 aniso 0.672790D+02 0.996972D+01 0.110928D+02 xx 0.278145D+03 0.412169D+02 0.458600D+02 yx 0.121209D+01 0.179613D+00 0.199846D+00 yy 0.222059D+03 0.329057D+02 0.366126D+02 zx 0.420940D+01 0.623769D+00 0.694036D+00 zy 0.202174D+00 0.299591D-01 0.333340D-01 zz 0.204173D+03 0.302553D+02 0.336636D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -2.81581271 -1.31431031 1.83271806 6 -0.80872461 -3.42026159 1.97128099 6 1.71850848 -2.62887612 1.15453800 6 2.63136469 -0.12035113 1.92645386 6 0.62734582 1.97395799 1.72744004 6 -1.90860772 1.20478139 2.92137868 1 -0.55597226 -3.91820896 3.97581216 1 -1.40826780 -5.12149263 0.98350074 1 -3.31918675 -1.01970778 -0.14273757 1 -4.50816383 -1.96366988 2.80450003 1 4.35143498 0.37871276 0.92464325 1 1.35493396 3.68850610 2.59968484 1 0.32250566 2.37514196 -0.26783865 1 -3.28609456 2.66485198 2.46811552 6 3.18762394 -4.23666414 -0.44100521 1 5.18082813 -3.76659784 -0.54521082 1 2.81174856 -6.23784622 -0.23382254 7 2.44982768 -1.06089412 -3.69652626 6 1.92512011 -3.47830852 -3.19650035 8 0.70926090 -5.08826956 -4.25092939 16 1.50960768 0.18115767 -6.29042259 17 -2.49726040 0.04867797 -5.96023512 8 2.09189433 2.82586442 -6.21063603 8 2.08404746 -1.23841701 -8.52810399 1 3.14031331 -0.38622190 3.92874052 6 -1.64719351 1.13658655 5.77200064 8 -0.99792606 -0.69735689 6.98400941 6 -1.80519066 3.61874446 9.51360196 1 -3.05825504 2.27076880 10.43444931 1 0.13610385 3.11272699 9.97363721 8 -2.13581291 3.38504524 6.79873952 6 -2.41269303 6.31210635 10.22494832 1 -4.35545770 6.78529679 9.73341027 1 -2.18279593 6.55179716 12.25792801 1 -1.15063162 7.63035603 9.27119421 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.567859D+01 0.144335D+02 0.481451D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.567859D+01 0.144335D+02 0.481451D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.234792D+03 0.347927D+02 0.387120D+02 aniso 0.672790D+02 0.996972D+01 0.110928D+02 xx 0.206673D+03 0.306258D+02 0.340758D+02 yx -0.747830D+01 -0.110817D+01 -0.123301D+01 yy 0.225717D+03 0.334478D+02 0.372157D+02 zx -0.856606D+01 -0.126936D+01 -0.141235D+01 zy 0.158513D+02 0.234892D+01 0.261353D+01 zz 0.271987D+03 0.403043D+02 0.448446D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-1-23\Freq\RB3LYP\def2TZVPP\C11H16Cl1N1O5S1\RZEPA\30-Jan-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVP P Freq\\Title Card Required\\0,1\C,-1.0167152097,0.5391557644,1.523217 5031\C,-0.5844794236,1.8616233809,0.8601708658\C,-0.0310133291,1.70175 88165,-0.4884626821\C,-0.6781200904,0.7476000557,-1.4012465708\C,-1.07 81896766,-0.5787948353,-0.7344829365\C,-1.8241814009,-0.3686156238,0.5 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ON A CLEAR DISK YOU CAN SEEK FOREVER. Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 311 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 311 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 311 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 522 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 522 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 522 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 933 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 35 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 70 to matrix element file. Write BOND TYPES from file 0 offset 0 length 70 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 35 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 35 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 35 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 140 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 35 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 35 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 35 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 35 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 35 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 35 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 35 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 35 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 105 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 5565 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 315 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 105 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 349030 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 349030 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 349030 length 349030 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 349030 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 697225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 1047090 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 835 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 697225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 349030 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 349030 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 349030 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 349030 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 697225 to matrix element file. No 2e integrals to process. Job cpu time: 2 days 11 hours 3 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 27 minutes 54.7 seconds. File lengths (MBytes): RWF= 2416 Int= 0 D2E= 0 Chk= 80 Scr= 16 Normal termination of Gaussian 16 at Tue Jan 30 13:36:10 2024.